Final Magnetic Moment1.000 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-2.982 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.045 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. |
Density2.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVF4 |
Band Gap2.801 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 MauguinCmmm [65] |
Hall-C 2 2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaTe (mp-542812) | <0 0 1> | <0 1 0> | 306.1 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 156.6 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 18.0 |
SrTiO3 (mp-4651) | <1 1 1> | <0 0 1> | 138.5 |
PbS (mp-21276) | <1 1 1> | <0 1 1> | 247.8 |
BN (mp-984) | <0 0 1> | <0 1 0> | 180.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 138.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 184.7 |
Au (mp-81) | <1 0 0> | <0 0 1> | 138.5 |
TbScO3 (mp-31119) | <1 1 1> | <1 1 0> | 212.1 |
WSe2 (mp-1821) | <1 0 1> | <0 1 0> | 306.1 |
C (mp-48) | <0 0 1> | <0 1 0> | 90.0 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 261.0 |
InP (mp-20351) | <1 1 1> | <0 1 1> | 247.8 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 261.0 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 234.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 212.1 |
InSb (mp-20012) | <1 0 0> | <1 0 1> | 261.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 230.8 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 46.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 46.2 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 46.2 |
WS2 (mp-224) | <1 0 1> | <1 1 1> | 276.1 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | 303.0 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 219.4 |
ZrO2 (mp-2858) | <1 1 1> | <0 1 0> | 306.1 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 1> | 313.2 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 138.5 |
C (mp-66) | <1 1 0> | <0 1 1> | 198.2 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 46.2 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 270.1 |
MoSe2 (mp-1634) | <1 1 0> | <0 1 0> | 90.0 |
C (mp-48) | <1 0 0> | <1 0 0> | 97.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 97.5 |
GaTe (mp-542812) | <1 0 -1> | <0 1 0> | 306.1 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 180.1 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 72.0 |
InP (mp-20351) | <1 1 0> | <0 1 1> | 49.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 277.0 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 151.5 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 170.6 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 212.1 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 313.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 99.1 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 92.3 |
Au (mp-81) | <1 1 0> | <0 1 1> | 49.6 |
C (mp-48) | <1 0 1> | <0 1 0> | 162.0 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 242.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 99.1 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 92.3 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
VOF3 (mp-764398) | 0.5938 | 0.058 | 3 |
Zr2TeBr12 (mp-28672) | 0.6362 | 0.000 | 3 |
Zr(TeCl6)2 (mp-569684) | 0.6403 | 0.000 | 3 |
Mo(SeCl6)2 (mp-568726) | 0.6316 | 0.032 | 3 |
Zr(SeCl6)2 (mp-570544) | 0.6233 | 0.000 | 3 |
RbAsOF4 (mp-17337) | 0.6990 | 0.000 | 4 |
CsAsOF4 (mp-562403) | 0.6567 | 0.000 | 4 |
BaMgMnF7 (mvc-10593) | 0.7102 | 0.158 | 4 |
BaMnZnF7 (mvc-10611) | 0.7256 | 0.102 | 4 |
BaCaCoF7 (mvc-10630) | 0.7204 | 0.052 | 4 |
VF4 (mp-764923) | 0.2768 | 0.041 | 2 |
MnF4 (mp-765253) | 0.2017 | 0.022 | 2 |
VF4 (mp-765233) | 0.2799 | 0.045 | 2 |
UI4 (mp-655360) | 0.3834 | 0.000 | 2 |
OsBr4 (mp-28301) | 0.4151 | 0.000 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv F |
Final Energy/Atom-5.5987 eV |
Corrected Energy-29.6754 eV
-29.6754 eV = -27.9934 eV (uncorrected energy) - 1.6820 eV (MP Advanced 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)