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-2.245 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. |
Density5.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.781 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 MauguinP2/c [13] |
Hall-P 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 0 0> | 245.8 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 149.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 224.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 224.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 299.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 177.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 197.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 223.6 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 296.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 224.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 98.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 224.4 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 98.7 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 245.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 299.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 299.2 |
BN (mp-984) | <0 0 1> | <0 1 0> | 223.6 |
BN (mp-984) | <1 0 0> | <0 1 1> | 134.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 299.2 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 98.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 166.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 177.9 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 299.2 |
TeO2 (mp-2125) | <1 1 0> | <1 0 -1> | 98.7 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 245.8 |
SiC (mp-7631) | <1 1 1> | <1 0 0> | 245.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 299.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 -1> | 149.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 224.4 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 299.2 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 1> | 177.9 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 -1> | 197.5 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 223.6 |
Mg (mp-153) | <1 1 1> | <1 0 -1> | 296.2 |
PbS (mp-21276) | <1 0 0> | <1 0 -1> | 296.2 |
GaP (mp-2490) | <1 0 0> | <1 1 -1> | 149.2 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 1> | 177.9 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 -1> | 197.5 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 0> | 223.6 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 299.2 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 224.4 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 223.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 299.2 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 1> | 134.5 |
Si (mp-149) | <1 0 0> | <1 1 -1> | 149.2 |
Au (mp-81) | <1 1 0> | <1 0 -1> | 98.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 299.2 |
C (mp-48) | <1 0 0> | <0 1 1> | 134.5 |
C (mp-48) | <1 0 1> | <0 0 1> | 299.2 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 299.2 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Au F |
Final Energy/Atom-4.3569 eV |
Corrected Energy-243.9848 eV
-243.9848 eV = -243.9848 eV (uncorrected energy)
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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)