Final Magnetic Moment1.002 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-2.887 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.188 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. |
Density3.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVOF + VF3 |
Band Gap1.876 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 MauguinC2/c [15] |
Hall-C 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%)
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) | <1 0 1> | <1 0 0> | 197.0 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 189.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 306.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 337.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 315.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 197.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 84.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 140.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 112.5 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 63.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 197.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 168.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 140.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 153.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 365.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 140.7 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 252.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 309.5 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 206.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 214.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 189.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 112.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 56.3 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 253.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 140.7 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 252.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 168.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 140.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 197.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 252.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 112.5 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 337.6 |
Te2Mo (mp-602) | <1 0 1> | <1 1 -1> | 285.9 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 224.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 197.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 315.7 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 230.1 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 224.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 189.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 112.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 337.6 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 253.2 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 365.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 197.0 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 189.4 |
BN (mp-984) | <1 1 0> | <1 0 0> | 197.0 |
BN (mp-984) | <1 1 1> | <1 1 0> | 306.8 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 225.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 197.0 |
BN (mp-984) | <1 0 1> | <1 0 0> | 309.5 |
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) | 0.5369 | 0.051 | 3 |
Nb2O3F2 (mp-753532) | 0.4548 | 0.024 | 3 |
Mn5OF11 (mp-767182) | 0.5632 | 0.056 | 3 |
NbAsO4 (mp-770219) | 0.5523 | 0.038 | 3 |
Ta2SnO6 (mp-556489) | 0.5571 | 0.000 | 3 |
LiV4O5F7 (mp-777081) | 0.6035 | 0.084 | 4 |
NaNb(OF)2 (mp-555305) | 0.5924 | 0.000 | 4 |
AlAg(WO4)2 (mvc-591) | 0.5876 | 0.186 | 4 |
LiV4O5F7 (mp-849984) | 0.6019 | 0.040 | 4 |
LiV4O5F7 (mp-782707) | 0.5951 | 0.094 | 4 |
Nb2O5 (mp-604) | 0.3412 | 0.017 | 2 |
V2O5 (mp-542844) | 0.4507 | 0.061 | 2 |
Ta2O5 (mp-10390) | 0.2969 | 0.014 | 2 |
Sb2O5 (mp-1705) | 0.6612 | 0.000 | 2 |
Sb3O7 (mvc-9074) | 0.6540 | 0.112 | 2 |
CsMnMo(OF)3 (mp-699398) | 0.7089 | 0.070 | 5 |
RbNiW(OF)3 (mp-694996) | 0.6872 | 0.079 | 5 |
TiNbTl(O2F)2 (mp-677378) | 0.6076 | 0.039 | 5 |
TiTlWO5F (mp-690560) | 0.6421 | 0.000 | 5 |
LiSbTe2WO12 (mp-769943) | 0.7143 | 0.039 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv O F |
Final Energy/Atom-6.4197 eV |
Corrected Energy-98.0080 eV
-98.0080 eV = -89.8755 eV (uncorrected energy) - 6.7280 eV (MP Advanced Correction) - 1.4046 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)