Final Magnetic Moment1.009 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-2.810 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.041 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. |
Density3.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV4(OF3)3 + V2O5 + VO2 + Li2VF6 |
Band Gap0.893 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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 245.4 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 168.3 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 56.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 280.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 233.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 293.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 233.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 168.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 233.9 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 273.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 343.5 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 168.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 342.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 233.9 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 280.6 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 336.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 281.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 342.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 233.9 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 281.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 168.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 280.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 280.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 155.9 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 281.8 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 343.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 293.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 311.9 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 224.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 311.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 311.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 195.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 195.6 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 168.3 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 233.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 -1> | 240.9 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 281.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 155.9 |
Ag (mp-124) | <1 1 0> | <1 1 -1> | 223.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 273.3 |
BN (mp-984) | <0 0 1> | <0 1 -1> | 240.9 |
BN (mp-984) | <1 0 0> | <0 1 0> | 245.4 |
BN (mp-984) | <1 1 0> | <1 1 0> | 272.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 342.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 224.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 93.9 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 224.5 |
MoS2 (mp-1434) | <1 1 0> | <0 1 1> | 112.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 311.9 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 280.6 |
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 |
---|---|---|---|
Nb4VO12 (mp-767656) | 0.5239 | 0.051 | 3 |
Mn5OF11 (mp-767182) | 0.6013 | 0.056 | 3 |
Ta2CuO6 (mp-754223) | 0.5785 | 0.107 | 3 |
Zn(WO3)2 (mvc-2142) | 0.5901 | 0.082 | 3 |
Zn(MoO3)2 (mvc-2162) | 0.4768 | 0.201 | 3 |
LiV4O5F7 (mp-777719) | 0.4150 | 0.156 | 4 |
LiV2OF5 (mp-777052) | 0.4898 | 0.064 | 4 |
LiV4O5F7 (mp-776893) | 0.4740 | 0.049 | 4 |
LiV4O5F7 (mp-849984) | 0.4523 | 0.040 | 4 |
LiV4O5F7 (mp-779340) | 0.5027 | 0.055 | 4 |
Nb2O5 (mp-604) | 0.7276 | 0.017 | 2 |
Bi2O5 (mvc-4554) | 0.7408 | 0.224 | 2 |
V5O12 (mp-777580) | 0.6958 | 0.071 | 2 |
Ta2O5 (mp-10390) | 0.6173 | 0.014 | 2 |
Sb3O7 (mvc-9074) | 0.7499 | 0.112 | 2 |
LiNbTe2WO12 (mp-764339) | 0.6757 | 0.022 | 5 |
LiNbTe2WO12 (mp-770746) | 0.6296 | 0.025 | 5 |
LiSbTe2WO12 (mp-769943) | 0.6701 | 0.039 | 5 |
LiVTe2WO12 (mp-770705) | 0.6461 | 0.064 | 5 |
LiVTe(WO6)2 (mp-765616) | 0.5700 | 0.048 | 5 |
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-6.4979 eV |
Corrected Energy-241.4081 eV
-241.4081 eV = -220.9292 eV (uncorrected energy) - 13.4560 eV (MP Advanced Correction) - 7.0229 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)