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-0.932 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. |
Density5.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.443 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 177.3 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 204.0 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 177.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 252.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 151.4 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 177.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 252.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 252.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 151.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 302.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 252.4 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 266.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 151.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 101.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 151.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 266.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 302.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 101.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 201.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 252.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 50.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 302.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 50.5 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 201.9 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 266.0 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 151.4 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 252.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 302.9 |
C (mp-66) | <1 1 0> | <0 0 1> | 252.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 252.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 151.4 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 252.4 |
Bi2Se3 (mp-541837) | <1 0 1> | <0 0 1> | 252.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 151.4 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 151.4 |
InP (mp-20351) | <1 1 1> | <0 1 0> | 177.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 252.4 |
Al (mp-134) | <1 1 0> | <0 0 1> | 252.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 252.4 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 252.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 302.9 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 252.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 50.5 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 302.9 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 101.0 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 266.0 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 252.4 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 252.4 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 151.4 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 252.4 |
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 |
---|---|---|---|
CrSbS3 (mp-9130) | 0.6069 | 0.000 | 3 |
ZrPbS3 (mp-20244) | 0.5897 | 0.003 | 3 |
Tb4SiBr6 (mp-30283) | 0.6504 | 0.000 | 3 |
HfPbS3 (mp-22147) | 0.5710 | 0.005 | 3 |
CrSbSe3 (mp-15236) | 0.5820 | 0.000 | 3 |
KPr6OsI10 (mp-568343) | 0.6051 | 0.000 | 4 |
Li4MnV3O12 (mp-771802) | 0.7052 | 0.092 | 4 |
Ca2Ta2TiO8 (mvc-2391) | 0.6821 | 0.155 | 4 |
Ca2Ta2NiO8 (mvc-2726) | 0.7118 | 0.100 | 4 |
Ca2Ta2VO8 (mvc-2739) | 0.6980 | 0.076 | 4 |
Pb3O4 (mp-636813) | 0.7265 | 0.038 | 2 |
Pb2O3 (mp-20078) | 0.7046 | 0.009 | 2 |
Sn2S3 (mp-1509) | 0.6593 | 0.004 | 2 |
LaZnCrSnO6 (mvc-9868) | 0.7434 | 0.166 | 5 |
LaZnCrWO6 (mvc-9890) | 0.7430 | 0.166 | 5 |
NaLiV(OF)2 (mp-764851) | 0.7369 | 0.078 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Bi S |
Final Energy/Atom-4.2573 eV |
Corrected Energy-166.5303 eV
-166.5303 eV = -153.2611 eV (uncorrected energy) - 13.2692 eV (MP Anion Correction)
|
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)