Final Magnetic Moment0.148 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.633 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.193 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. |
Density3.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVO2 + Li2VF6 |
Band Gap1.104 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 344.1 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 221.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 367.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 206.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 298.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 298.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 212.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 114.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 275.2 |
GaN (mp-804) | <0 0 1> | <1 -1 1> | 243.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 183.5 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 288.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 141.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 344.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 367.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 344.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 321.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 160.6 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 288.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 275.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 344.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 276.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 114.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 275.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 367.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 252.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 295.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 367.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 344.1 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 292.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 321.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 288.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 206.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 344.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 275.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 278.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 275.2 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 288.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 219.6 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 298.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 367.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 321.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 344.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 288.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 206.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | 209.0 |
BN (mp-984) | <1 0 1> | <1 0 0> | 139.4 |
BN (mp-984) | <1 1 1> | <0 0 1> | 298.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 344.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 298.2 |
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 |
---|---|---|---|
Mn12O7F17 (mp-850942) | 0.5201 | 0.051 | 3 |
V3O5F (mp-765777) | 0.5168 | 0.073 | 3 |
LiFeF4 (mp-777252) | 0.5182 | 0.308 | 3 |
MgCr2O6 (mvc-2129) | 0.4972 | 1.557 | 3 |
TiCo3O8 (mp-1094102) | 0.4913 | 0.223 | 3 |
LiV2(OF)3 (mp-782714) | 0.3771 | 0.091 | 4 |
LiV2(OF)3 (mp-782821) | 0.3175 | 0.257 | 4 |
LiV2OF5 (mp-764220) | 0.3935 | 0.062 | 4 |
LiV3O5F3 (mp-764754) | 0.4744 | 0.053 | 4 |
LiV2(OF)3 (mp-779054) | 0.2617 | 0.085 | 4 |
BiO2 (mvc-5760) | 0.6135 | 0.079 | 2 |
VO2 (mp-1094031) | 0.5711 | 0.018 | 2 |
VO2 (mp-849511) | 0.5021 | 0.052 | 2 |
ReN2 (mp-1019080) | 0.5868 | 0.067 | 2 |
TiO2 (mp-1840) | 0.6241 | 0.020 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv O F |
Final Energy/Atom-6.3792 eV |
Corrected Energy-188.6497 eV
-188.6497 eV = -172.2371 eV (uncorrected energy) - 10.0920 eV (MP Advanced Correction) - 6.3206 eV (MP Anion Correction)
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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)