Final Magnetic Moment4.653 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-2.432 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.049 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. |
Density3.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiV2O5 + VO2 + Li3VO4 |
Band Gap0.507 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] |
---|---|---|---|
GaN (mp-804) | <1 0 1> | <0 0 1> | 289.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 207.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 207.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 217.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 217.3 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 289.8 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 217.3 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 207.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 217.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 217.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 289.8 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 289.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 289.8 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 200.3 |
MoS2 (mp-1434) | <1 0 1> | <1 0 -1> | 207.5 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 -1> | 207.5 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 207.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 289.8 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 217.3 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 200.3 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 217.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 289.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 289.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 217.3 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 -1> | 207.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 289.8 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 217.3 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 0 1> | 217.3 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 217.3 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 217.3 |
Ni (mp-23) | <1 1 0> | <1 0 -1> | 103.8 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 217.3 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 217.3 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 289.8 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 -1> | 207.5 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 289.8 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 200.3 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 217.3 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 217.3 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 289.8 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 -1> | 207.5 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 217.3 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ni3(PO4)2 (mp-764814) | 0.6407 | 0.112 | 3 |
Na2Ge2O5 (mp-780053) | 0.6803 | 0.020 | 3 |
Mg3(PO4)2 (mp-554171) | 0.5917 | 0.030 | 3 |
Na9V14O35 (mp-578824) | 0.3652 | 0.000 | 3 |
MgCo3O7 (mvc-7583) | 0.5962 | 0.342 | 3 |
MgMn2CoO7 (mvc-7730) | 0.5501 | 0.267 | 4 |
CaCoMo2O7 (mvc-7737) | 0.5580 | 0.280 | 4 |
CaNi(GeO3)2 (mvc-8333) | 0.5453 | 0.107 | 4 |
CaCr(GeO3)2 (mvc-8340) | 0.5293 | 0.267 | 4 |
CaFe(GeO3)2 (mvc-8866) | 0.5382 | 0.031 | 4 |
LiMnPO4F (mp-762683) | 0.5978 | 0.211 | 5 |
Li4CrP2(O4F)2 (mp-763239) | 0.6527 | 0.102 | 5 |
Li7MnP4O14F (mp-762708) | 0.6589 | 0.151 | 5 |
Li7FeP4O14F (mp-762690) | 0.6147 | 0.126 | 5 |
Li7CuAs4ClO14 (mp-769204) | 0.6609 | 0.074 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv O |
Final Energy/Atom-7.0761 eV |
Corrected Energy-917.0878 eV
-917.0878 eV = -820.8315 eV (uncorrected energy) - 49.1603 eV (MP Anion Correction) - 47.0960 eV (MP Advanced 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)