No retraction, correction or concern found when last checked on Oct 17, 2026.
New tolerance factor to predict the stability of perovskite oxides and halides
Christopher J. Bartel, Christopher Sutton, Bryan R. Goldsmith and 4 more
Science Advances · 2019
Abstract
Simple and interpretable data-driven descriptor accurately predicts the synthesizability of single and double perovskites.
Shown for reading. Its publisher allows quoting it, not republishing it.
Full text
Its licence does not allow us to show the full text. Read it at PubMed Central:
Read at PubMed CentralReferences 45
- 1.
Pauling L., The principles determining the structure of complex ionic crystals. J. Am. Chem. Soc. 51, 1010–1026 (1929 ).
Not in our library
- 2.
Woodley S. M., Catlow R., Crystal structure prediction from first principles. Nat. Mater. 7, 937–946 (2008 ).
Not in our library10.1038/nmat2321
- 3.
Kirkpatrick S., Gelatt C. D. Jr., Vecchi M. P., Optimization by simulated annealing. Science 220, 671–680 (1983 ).
Not in our library10.1126/science.220.4598.671
- 4.
Doye J. P. K., Wales D. J., Thermodynamics of global optimization. Phys. Rev. Lett. 80, 1357–1360 (1998 ).
Not in our library
- 5.
Goedecker S., Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems. J. Chem. Phys. 120, 9911–9917 (2004 ).
Not in our library10.1063/1.1724816
- 6.
Oganov A. R., Lyakhov A. O., Valle M., How evolutionary crystal structure prediction works—And why. Acc. Chem. Res. 44, 227–237 (2011 ).
Not in our library10.1021/ar1001318
- 7.
Curtarolo S., Hart G. L. W., Buongiorno Nardelli M., Mingo N., Sanvito S., Levy O., The high-throughput highway to computational materials design. Nat. Mater. 12, 191–201 (2013 ).
Not in our library10.1038/nmat3568
- 8.
Ghiringhelli L. M., Vybiral J., Levchenko S. V., Draxl C., Scheffler M., Big data of materials science: Critical role of the descriptor. Phys. Rev. Lett. 114, 105503 (2015 ).
Not in our library10.1103/physrevlett.114.105503
- 9.
Goldschmidt V. M., Die gesetze der krystallochemie. Naturwissenschaften 14, 477–485 (1926 ).
Not in our library
- 10.
Hwang J., Rao R. R., Giordano L., Katayama Y., Yu Y., Shao-Horn Y., Perovskites in catalysis and electrocatalysis. Science 358, 751–756 (2017 ).
Not in our library10.1126/science.aam7092
- 11.
Duan C., Tong J., Shang M., Nikodemski S., Sanders M., Ricote S., Almansoori A., O’Hayre R., Readily processed protonic ceramic fuel cells with high performance at low temperatures. Science 349, 1321–1326 (2015 ).
Not in our library10.1126/science.aab3987
- 12.
Cohen R. E., Origin of ferroelectricity in perovskite oxides. Nature 358, 136–138 (1992 ).
Not in our library
- 13.
Yi T., Chen W., Cheng L., Bayliss R. D., Lin F., Plews M. R., Nordlund D., Doeff M. M., Persson K. A., Cabana J., Investigating the intercalation chemistry of alkali ions in fluoride perovskites. Chem. Mater. 29, 1561–1568 (2017 ).
Not in our library
- 14.
Correa-Baena J.-P., Saliba M., Buonassisi T., Grätzel M., Abate A., Tress W., Hagfeldt A., Promises and challenges of perovskite solar cells. Science 358, 739–744 (2017 ).
Not in our library10.1126/science.aam6323
- 15.
Kovalenko M. V., Protesescu L., Bodnarchuk M. I., Properties and potential optoelectronic applications of lead halide perovskite nanocrystals. Science 358, 745–750 (2017 ).
Not in our library10.1126/science.aam7093
- 16.
Li W., Wang Z., Deschler F., Gao S., Friend R. H., Cheetham A. K., Chemically diverse and multifunctional hybrid organic–inorganic perovskites. Nat. Rev. Mater. 2, 16099 (2017 ).
Not in our library
- 17.
Zhang H., Li N., Li K., Xue D., Structural stability and formability of ABO3-type perovskite compounds. Acta Crystallogr. B 63, 812–818 (2007 ).
Not in our library10.1107/s0108768107046174
- 18.
Li C., Lu X., Ding W., Feng L., Gao Y., Guo Z., Formability of ABX3 (X = F, Cl, Br, I) halide perovskites. Acta Crystallogr. B 64, 702–707 (2008 ).
Not in our library10.1107/s0108768108032734
- 19.
- 20.
Shannon R. D., Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides. Acta Crystallogr. A 32, 751–767 (1976 ).
Not in our library
- 21.
Lufaso M. W., Woodward P. M., Prediction of the crystal structures of perovskites using the software program SPuDS. Acta Crystallogr. B 57, 725–738 (2001 ).
Not in our library10.1107/s0108768101015282
- 22.
Kieslich G., Sun S., Cheetham A. K., Solid-state principles applied to organic–inorganic perovskites: New tricks for an old dog. Chem. Sci. 5, 4712–4715 (2014 ).
Not in our library
- 23.
Li C., Soh K. C. K., Wu P., Formability of ABO3 perovskites. J. Alloys Compd. 372, 40–48 (2004 ).
Not in our library
- 24.
Becker M., Klüner T., Wark M., Formation of hybrid ABX3 perovskite compounds for solar cell application: First-principles calculations of effective ionic radii and determination of tolerance factors. Dalton Trans. 46, 3500–3509 (2017 ).
Not in our library10.1039/c6dt04796c
- 25.
Pilania G., Balachandran P. V., Gubernatis J. E., Lookman T., Classification of ABO3 perovskite solids: A machine learning study. Acta Crystallogr. B 71, 507–513 (2015 ).
Not in our library10.1107/s2052520615013979
- 26.
Pilania G., Balachandran P. V., Kim C., Lookman T., Finding new perovskite halides via machine learning. Front. Mater. 3, 19 (2016 ).
Not in our library
- 27.
Balachandran P. V., Emery A. A., Gubernatis J. E., Lookman T., Wolverton C., Zunger A., Predictions of new ABO3 perovskite compounds by combining machine learning and density functional theory. Phys. Rev. Mater. 2, 043802 (2018 ).
Not in our library
- 28.
Ouyang R., Curtarolo S., Ahmetcik E., Scheffler M., Ghiringhelli L. M., SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates. Phys. Rev. Mater. 2, 083802 (2018 ).
Not in our library
- 29.
J. C. Platt, Probabilistic outputs for support vector machines and comparisons to regularized likelihood methods, in Advances in Large Margin Classifiers, A. J. Smola, P. B. Bartlett, B. Schölkopf, D. Schuurmans, Eds. (MIT Press, 1999), vol. 10, 61–74.
Not in our library
- 30.
Filip M. R., Giustino F., The geometric blueprint of perovskites. Proc. Natl. Acad. Sci. U.S.A. 115, 5397–5402 (2018 ).
Not in our library10.1073/pnas.1719179115
- 31.
Perdew J. P., Burke K., Ernzerhof M., Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996 ).
Not in our library10.1103/physrevlett.77.3865
- 32.
Zhao X.-G., Yang D., Sun Y., Li T., Zhang L., Yu L., Zunger A., Cu–In halide perovskite solar absorbers. J. Am. Chem. Soc. 139, 6718–6725 (2017 ).
Not in our library10.1021/jacs.7b02120
- 33.
Sun Q., Yin W.-J., Thermodynamic stability trend of cubic perovskites. J. Am. Chem. Soc. 139, 14905–14908 (2017 ).
Not in our library10.1021/jacs.7b09379
- 34.
Megaw H. D., Crystal structure of double oxides of the perovskite type. Proc. Phys. Soc. 58, 133 (1946 ).
Not in our library
- 35.
Feteira A., Sinclair D. C., Rajab K. Z., Lanagan M. T., Crystal structure and microwave dielectric properties of alkaline-earth hafnates, AHfO3 (A=Ba, Sr, Ca). J. Am. Ceram. Soc. 91, 893–901 (2008 ).
Not in our library
- 36.
Schmidt J., Shi J., Borlido P., Chen L., Botti S., Marques M. A. L., Predicting the thermodynamic stability of solids combining density functional theory and machine learning. Chem. Mater. 29, 5090–5103 (2017 ).
Not in our library
- 37.
Faber F. A., Lindmaa A., von Lilienfeld O. A., Armiento R., Machine learning energies of 2 million elpasolite (ABC2D6) crystals. Phys. Rev. Lett. 117, 135502 (2016 ).
Not in our library10.1103/physrevlett.117.135502
- 38.
Xie T., Grossman J. C., Crystal graph convolutional neural networks for an accurate and interpretable prediction of material properties. Phys. Rev. Lett. 120, 145301 (2018 ).
Not in our library10.1103/physrevlett.120.145301
- 39.
Kirklin S., Saal J. E, Meredig B., Thompson A., Doak J. W., Aykol M., Rühl S., Wolverton C., The open quantum materials database (OQMD): Assessing the accuracy of DFT formation energies. npj Comput. Mater. 1, 15010 (2015 ).
Not in our library
- 40.
Kamat P. V., Bisquert J., Buriak J., Lead-free perovskite solar cells. ACS Energy Lett. 2, 904–905 (2017 ).
Not in our library
Cited by papers we hold 2
- A review of the recent progress in battery informatics · 2022Not checked
- Data‐Driven Materials Science: Status, Challenges, and Perspectives · 2019Corrected
Reads
Read by people on this page
None yet.
Checked or read by AI through naulon
None yet.
A person counts once a day per paper. We keep no cookie and no address: a reader is a hash that changes every day. Any month under five reads shows no number.
Are you an author?
Is this your paper?
Claim it to add your note and be paid when agents cite it. Free.