formula stringlengths 8 10 | a_1 stringclasses 17 values | a_2 stringclasses 17 values | b_1 stringclasses 14 values | b_2 stringclasses 14 values | gap gllbsc float64 0.11 8.34 |
|---|---|---|---|---|---|
AgNbLaAlO6 | Ag | La | Nb | Al | 4.164543 |
AgNbLaGaO6 | Ag | La | Nb | Ga | 4.454629 |
AgNbLaInO6 | Ag | La | Nb | In | 4.192522 |
AgNbMgTiO6 | Ag | Mg | Nb | Ti | 3.963857 |
AgNbSnTiO6 | Ag | Sn | Nb | Ti | 2.881239 |
AgNbYAlO6 | Ag | Y | Nb | Al | 3.958215 |
AgTaAgNbO6 | Ag | Ag | Ta | Nb | 3.36734 |
AgTaBaSnO6 | Ag | Ba | Ta | Sn | 4.115528 |
AgTaBaTiO6 | Ag | Ba | Ta | Ti | 3.651875 |
AgTaCaGeO6 | Ag | Ca | Ta | Ge | 4.596742 |
AgTaCaSiO6 | Ag | Ca | Ta | Si | 4.787205 |
AgTaCaSnO6 | Ag | Ca | Ta | Sn | 4.567418 |
AgTaCaTiO6 | Ag | Ca | Ta | Ti | 3.856409 |
AgTaCsNbO6 | Ag | Cs | Ta | Nb | 3.257419 |
AgTaCsVO6 | Ag | Cs | Ta | V | 2.169554 |
AgTaGaNbO6 | Ag | Ga | Ta | Nb | 1.784718 |
AgTaGaTaO6 | Ag | Ga | Ta | Ta | 2.285462 |
AgTaKNbO6 | Ag | K | Ta | Nb | 3.432801 |
AgTaKSbO6 | Ag | K | Ta | Sb | 4.253437 |
AgTaLaAlO6 | Ag | La | Ta | Al | 4.544527 |
AgTaLaGaO6 | Ag | La | Ta | Ga | 4.428479 |
AgTaLaInO6 | Ag | La | Ta | In | 4.598427 |
AgTaLiNbO6 | Ag | Li | Ta | Nb | 3.55435 |
AgTaLiVO6 | Ag | Li | Ta | V | 1.661857 |
AgTaMgTiO6 | Ag | Mg | Ta | Ti | 4.541471 |
AgTaNaNbO6 | Ag | Na | Ta | Nb | 3.523502 |
AgTaNaSbO6 | Ag | Na | Ta | Sb | 4.383275 |
AgTaNaVO6 | Ag | Na | Ta | V | 1.67087 |
AgTaPbHfO6 | Ag | Pb | Ta | Hf | 4.468824 |
AgTaPbTiO6 | Ag | Pb | Ta | Ti | 3.806312 |
AgTaPbZrO6 | Ag | Pb | Ta | Zr | 4.435931 |
AgTaRbNbO6 | Ag | Rb | Ta | Nb | 3.37202 |
AgTaSnHfO6 | Ag | Sn | Ta | Hf | 3.676099 |
AgTaSnTiO6 | Ag | Sn | Ta | Ti | 3.280047 |
AgTaSnZrO6 | Ag | Sn | Ta | Zr | 3.671961 |
AgTaSrGeO6 | Ag | Sr | Ta | Ge | 4.544428 |
AgTaSrSiO6 | Ag | Sr | Ta | Si | 4.692218 |
AgTaSrSnO6 | Ag | Sr | Ta | Sn | 4.170644 |
AgTaSrTiO6 | Ag | Sr | Ta | Ti | 3.790985 |
AgTaTlNbO6 | Ag | Tl | Ta | Nb | 1.792464 |
AgTaYAlO6 | Ag | Y | Ta | Al | 4.914573 |
BaHfAgNbO6 | Ba | Ag | Hf | Nb | 4.078047 |
BaHfAgTaO6 | Ba | Ag | Hf | Ta | 4.189892 |
BaHfBaSnO6 | Ba | Ba | Hf | Sn | 6.081555 |
BaHfBaTiO6 | Ba | Ba | Hf | Ti | 4.617956 |
BaHfBaZrO6 | Ba | Ba | Hf | Zr | 6.343124 |
BaHfCaGeO6 | Ba | Ca | Hf | Ge | 6.350081 |
BaHfCaHfO6 | Ba | Ca | Hf | Hf | 7.10578 |
BaHfCaSiO6 | Ba | Ca | Hf | Si | 7.124555 |
BaHfCaSnO6 | Ba | Ca | Hf | Sn | 6.149864 |
BaHfCaTiO6 | Ba | Ca | Hf | Ti | 4.881719 |
BaHfCaZrO6 | Ba | Ca | Hf | Zr | 6.793831 |
BaHfCsNbO6 | Ba | Cs | Hf | Nb | 4.171922 |
BaHfCsTaO6 | Ba | Cs | Hf | Ta | 4.954141 |
BaHfCsVO6 | Ba | Cs | Hf | V | 2.024083 |
BaHfGaNbO6 | Ba | Ga | Hf | Nb | 2.740038 |
BaHfGaTaO6 | Ba | Ga | Hf | Ta | 3.468892 |
BaHfInNbO6 | Ba | In | Hf | Nb | 1.490876 |
BaHfInTaO6 | Ba | In | Hf | Ta | 2.148574 |
BaHfKNbO6 | Ba | K | Hf | Nb | 4.237405 |
BaHfKSbO6 | Ba | K | Hf | Sb | 5.319984 |
BaHfKTaO6 | Ba | K | Hf | Ta | 5.043566 |
BaHfLaAlO6 | Ba | La | Hf | Al | 6.842296 |
BaHfLaGaO6 | Ba | La | Hf | Ga | 7.087096 |
BaHfLaInO6 | Ba | La | Hf | In | 6.388362 |
BaHfLaScO6 | Ba | La | Hf | Sc | 7.259238 |
BaHfLiNbO6 | Ba | Li | Hf | Nb | 4.346863 |
BaHfLiTaO6 | Ba | Li | Hf | Ta | 5.156989 |
BaHfLiVO6 | Ba | Li | Hf | V | 1.950932 |
BaHfMgTiO6 | Ba | Mg | Hf | Ti | 5.157326 |
BaHfMgZrO6 | Ba | Mg | Hf | Zr | 7.18077 |
BaHfNaNbO6 | Ba | Na | Hf | Nb | 4.323595 |
BaHfNaSbO6 | Ba | Na | Hf | Sb | 5.605112 |
BaHfNaTaO6 | Ba | Na | Hf | Ta | 5.133973 |
BaHfNaVO6 | Ba | Na | Hf | V | 1.94331 |
BaHfPbHfO6 | Ba | Pb | Hf | Hf | 5.861283 |
BaHfPbTiO6 | Ba | Pb | Hf | Ti | 4.716211 |
BaHfPbZrO6 | Ba | Pb | Hf | Zr | 5.798472 |
BaHfRbNbO6 | Ba | Rb | Hf | Nb | 4.198917 |
BaHfRbTaO6 | Ba | Rb | Hf | Ta | 4.999203 |
BaHfSnHfO6 | Ba | Sn | Hf | Hf | 5.154655 |
BaHfSnTiO6 | Ba | Sn | Hf | Ti | 4.117832 |
BaHfSnZrO6 | Ba | Sn | Hf | Zr | 5.12926 |
BaHfSrGeO6 | Ba | Sr | Hf | Ge | 6.1081 |
BaHfSrHfO6 | Ba | Sr | Hf | Hf | 6.703418 |
BaHfSrSiO6 | Ba | Sr | Hf | Si | 7.100622 |
BaHfSrSnO6 | Ba | Sr | Hf | Sn | 6.260326 |
BaHfSrTiO6 | Ba | Sr | Hf | Ti | 4.711382 |
BaHfSrZrO6 | Ba | Sr | Hf | Zr | 6.459329 |
BaHfTlNbO6 | Ba | Tl | Hf | Nb | 2.787349 |
BaHfTlTaO6 | Ba | Tl | Hf | Ta | 3.51953 |
BaHfYAlO6 | Ba | Y | Hf | Al | 7.467628 |
BaSnAgNbO6 | Ba | Ag | Sn | Nb | 4.196255 |
BaSnBaTiO6 | Ba | Ba | Sn | Ti | 4.610173 |
BaSnCaGeO6 | Ba | Ca | Sn | Ge | 2.613094 |
BaSnCaSiO6 | Ba | Ca | Sn | Si | 3.328666 |
BaSnCaSnO6 | Ba | Ca | Sn | Sn | 3.237559 |
BaSnCaTiO6 | Ba | Ca | Sn | Ti | 4.634935 |
BaSnLaAlO6 | Ba | La | Sn | Al | 5.229701 |
BaSnLaGaO6 | Ba | La | Sn | Ga | 3.75377 |
End of preview. Expand
in Data Studio
Machine learning bandgaps of double perovskites
Dataset containing DFT-calculated band gaps of 1306 double perovskite oxide materials
Dataset Information
- Source: Foundry-ML
- DOI: 10.18126/lss6-o5x4
- Year: 2022
- Authors: Pilania, G., Mannodi-Kanakkithodi, A., Uberuaga, B. P., Ramprasad, R., Gubernatis, J. E., Lookman, T.
- Data Type: tabular
Fields
| Field | Role | Description | Units |
|---|---|---|---|
| formula | input | Material composition | |
| a_1 | input | Element 1 on the A sub-lattice | |
| a_2 | input | Element 2 on the A sub-lattice | |
| b_1 | input | Element 1 on the B sub-lattice | |
| b_2 | input | Element 2 on the B sub-lattice | |
| gap gllbsc | target | DFT-calculated bandgap | eV |
Splits
- train: train
Usage
With Foundry-ML (recommended for materials science workflows)
from foundry import Foundry
f = Foundry()
dataset = f.get_dataset("10.18126/lss6-o5x4")
X, y = dataset.get_as_dict()['train']
With HuggingFace Datasets
from datasets import load_dataset
dataset = load_dataset("double_perovskite_bandgap_v1.1")
Citation
@misc{https://doi.org/10.18126/lss6-o5x4
doi = {10.18126/lss6-o5x4}
url = {https://doi.org/10.18126/lss6-o5x4}
author = {Pilania, G. and Mannodi-Kanakkithodi, A. and Uberuaga, B. P. and Ramprasad, R. and Gubernatis, J. E. and Lookman, T.}
title = {Machine learning bandgaps of double perovskites}
keywords = {machine learning, foundry}
publisher = {Materials Data Facility}
year = {root=2022}}
License
CC-BY 4.0
This dataset was exported from Foundry-ML, a platform for materials science datasets.
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