Dataset

doped_CsPbI3_energetics_test


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Name :
doped_CsPbI3_energetics_test
Extended ID :
doped_CsPbI3_energetics_test__Eremin-Humonen-Lazarev-Pushkarev-Budennyy__DS_a2ftwj9b873a_0
ColabFit ID :
DS_a2ftwj9b873a_0
Files :
colabfitspec.json
Description :
The test set from the doped CsPbI3 energetics dataset. This dataset was created to explore the effect of Cd and Pb substitutions on the structural stability of inorganic lead halide perovskite CsPbI3. CsPbI3 undergoes a direct to indirect band-gap phase transition at room temperature. The dataset contains configurations of CsPbI3 with low levels of Cd and Zn, which were used to train a GNN model to predict the energetics of structures with higher levels of substitutions.
Authors :
Roman A. Eremin, Innokentiy S. Humonen, Alexey A. Kazakov, Vladimir D. Lazarev, Anatoly P. Pushkarev, Semen A. Budennyy
DOI :
10.60732/e2e38c83 https://commons.datacite.org/doi.org/10.60732/e2e38c83 https://doi.datacite.org/dois/10.60732%2Fe2e38c83 https://doi.org/10.60732/e2e38c83 Cite as: Eremin, R. A., Humonen, I. S., Lazarev, A. A. K. V. D., Pushkarev, A. P., and Budennyy, S. A. "doped CsPbI3 energetics test." ColabFit, 2023. https://doi.org/10.60732/e2e38c83.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
60
Num. Atoms :
9,600
Downloads :
20
Calculated Property Types :
atomic_forces cauchy_stress energy formation_energy
Elements :
Cd (1.25%) Cs (20.0%) I (60.0%) Pb (17.5%) Zn (1.25%)
Methods :
DFT-PBE
Software :
VASP
Publication Link :
https://doi.org/10.1016/j.commatsci.2023.112672
Data Source Link :
https://github.com/AIRI-Institute/doped_CsPbI3_energetics
Configuration Sets by Name :
Configuration Sets by ID :
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