Final Magnetic Moment3.010 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.082 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.929 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] |
---|---|---|---|
C (mp-66) | <1 0 0> | <0 1 0> | 153.5 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 153.5 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 240.3 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 0> | 153.5 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 177.5 |
Au (mp-81) | <1 1 1> | <0 0 1> | 120.1 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 195.0 |
WSe2 (mp-1821) | <1 0 0> | <0 1 0> | 153.5 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 177.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 120.1 |
BN (mp-984) | <1 0 0> | <0 1 0> | 153.5 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 0> | 153.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 195.0 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 120.1 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 177.5 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 153.5 |
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) | 0.3724 | 0.131 | 3 |
Rb3ZnBr5 (mp-505001) | 0.1977 | 0.002 | 3 |
Cs3HgCl5 (mp-27354) | 0.4194 | 0.001 | 3 |
Ba3SiS5 (mp-27805) | 0.3442 | 0.000 | 3 |
Cs3CdI5 (mp-669317) | 0.2562 | 0.005 | 3 |
Rb4P2PbSe8 (mp-863033) | 0.5014 | 0.000 | 4 |
KSrVO4 (mp-628859) | 0.4683 | 0.000 | 4 |
Ba3AlHO4 (mp-707218) | 0.4308 | 0.000 | 4 |
LaTlGeSe4 (mp-684022) | 0.4915 | 0.002 | 4 |
Sm2EuBeO5 (mp-560512) | 0.4962 | 0.002 | 4 |
KBiS(ClO2)2 (mp-23645) | 0.7251 | 0.000 | 5 |
K2HoPWO8 (mp-565678) | 0.7466 | 0.000 | 5 |
K2BiPWO8 (mp-566769) | 0.7487 | 0.001 | 5 |
NaYPO4F (mp-10804) | 0.6951 | 0.003 | 5 |
NaErPO4F (mp-10935) | 0.7005 | 0.004 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Co I |
Final Energy/Atom-3.0167 eV |
Corrected Energy-116.1809 eV
Uncorrected energy = -108.6009 eV
Composition-based energy adjustment (-0.379 eV/atom x 20.0 atoms) = -7.5800 eV
Corrected energy = -116.1809 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)