Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.257 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density3.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCs2CdI4 + CsI |
Band Gap2.793 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LiF (mp-1138) | <1 0 0> | <0 0 1> | 250.0 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 158.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 185.5 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 185.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 125.0 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 125.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 158.3 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 185.5 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 250.0 |
TiO2 (mp-390) | <1 0 1> | <0 1 0> | 158.3 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 0> | 158.3 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 125.0 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 125.0 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 185.5 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba3FeS5 (mp-630328) | 0.3414 | 0.131 | 3 |
Rb3ZnBr5 (mp-505001) | 0.1997 | 0.002 | 3 |
Cs3HgCl5 (mp-27354) | 0.3119 | 0.001 | 3 |
Ba3SiS5 (mp-27805) | 0.3776 | 0.000 | 3 |
Cs3CoI5 (mp-569323) | 0.2562 | 0.000 | 3 |
KSrVO4 (mp-628859) | 0.4645 | 0.000 | 4 |
Ba3AlHO4 (mp-707218) | 0.4912 | 0.000 | 4 |
LaTlGeSe4 (mp-684022) | 0.4310 | 0.002 | 4 |
Ba2Ge(TeSe)2 (mp-570803) | 0.4767 | 0.000 | 4 |
Sm2EuBeO5 (mp-560512) | 0.4326 | 0.002 | 4 |
SrLaTl(AsO4)2 (mp-685195) | 0.7225 | 0.000 | 5 |
K2HoPWO8 (mp-565678) | 0.7379 | 0.000 | 5 |
NaYPO4F (mp-10804) | 0.7107 | 0.003 | 5 |
NaErPO4F (mp-10935) | 0.7101 | 0.004 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Cd I |
Final Energy/Atom-2.5028 eV |
Corrected Energy-97.6814 eV
Uncorrected energy = -90.1014 eV
Composition-based energy adjustment (-0.379 eV/atom x 20.0 atoms) = -7.5800 eV
Corrected energy = -97.6814 eV
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)