Table 3 Band gap predictions vs. experimental results vs. DFT calculations (eV). \(\alpha ,\gamma\) denotes cubic system and orthorhombic system, respectively.
From: A geometric-information-enhanced crystal graph network for predicting properties of materials
Formular | Prediction | Expt. | DFT40 |
|---|---|---|---|
\(\alpha -{{{{{\rm{C}}}}}}{{{{{{\rm{H}}}}}}}_{3}{{{{{\rm{N}}}}}}{{{{{{\rm{H}}}}}}}_{3}{{{{{\rm{PbC}}}}}}{{{{{{\rm{l}}}}}}}_{3}\) | 3.133 | 3.090 | |
\(\alpha -{{{{{\rm{C}}}}}}{{{{{{\rm{H}}}}}}}_{3}{{{{{\rm{N}}}}}}{{{{{{\rm{H}}}}}}}_{3}{{{{{\rm{Pb}}}}}}{{{{{\rm{B}}}}}}{{{{{{\rm{r}}}}}}}_{3}\) | 2.007 | 2.400 | |
\(\alpha -{{{{{\rm{C}}}}}}{{{{{{\rm{H}}}}}}}_{3}{{{{{\rm{N}}}}}}{{{{{{\rm{H}}}}}}}_{3}{{{{{\rm{Pb}}}}}}{{{{{{\rm{I}}}}}}}_{3}\) | 1.662 | 1.810 | |
\(\gamma -{{{{{\rm{CsPb}}}}}}{{{{{{\rm{I}}}}}}}_{3}\) | 2.180 | 1.74 | 2.000 |
\(\gamma -{{{{{\rm{CsSn}}}}}}{{{{{{\rm{I}}}}}}}_{3}\) | 1.381 | 1.30 | 1.340 |
