Final Magnetic Moment7.000 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-2.105 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.087 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. |
Density5.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV3O5 + Li2Te2O5 + Li3VO4 + SnO2 + Te |
Band Gap0.898 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 204.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 68.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 63.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 316.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 110.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 272.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 272.3 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 186.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 136.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 110.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 272.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 204.3 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 279.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 189.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 272.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 253.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 136.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 253.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 253.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 253.3 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 189.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 316.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 136.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 63.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 93.1 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 189.9 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 221.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 136.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 316.6 |
BN (mp-984) | <1 0 1> | <0 1 1> | 260.0 |
BN (mp-984) | <1 1 1> | <1 0 0> | 316.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 136.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 316.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 253.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 110.7 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 93.1 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 189.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 272.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 279.2 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 204.3 |
TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 260.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 272.3 |
C (mp-66) | <1 1 0> | <0 0 1> | 272.3 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 1> | 130.0 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 110.7 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 221.4 |
Mg (mp-153) | <0 0 1> | <1 0 1> | 279.2 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 186.2 |
KP(HO2)2 (mp-23959) | <1 1 0> | <0 0 1> | 136.2 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 136.2 |
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 |
---|---|---|---|
Li6Ti9O20 (mp-685797) | 0.2760 | 0.022 | 3 |
Fe2CuO4 (mp-705659) | 0.2679 | 0.589 | 3 |
LiFe5O8 (mp-706252) | 0.2901 | 0.645 | 3 |
Mg(SnO2)2 (mvc-9524) | 0.2803 | 0.284 | 3 |
Zn(SnO2)2 (mvc-9533) | 0.2750 | 0.247 | 3 |
Li6V3Sb3O16 (mp-775699) | 0.2536 | 0.067 | 4 |
Li4Mn5Nb3O16 (mp-773388) | 0.2422 | 0.724 | 4 |
Li6Cr3Sb3O16 (mp-773191) | 0.2543 | 0.077 | 4 |
Li4Mn5Sb3O16 (mp-769848) | 0.2065 | 0.112 | 4 |
Li4Mn5V3O16 (mp-773194) | 0.2365 | 0.230 | 4 |
Ge3N4 (mp-641541) | 0.4409 | 0.208 | 2 |
Fe3O4 (mp-542433) | 0.4483 | 0.075 | 2 |
Fe3O4 (mp-650112) | 0.4249 | 0.060 | 2 |
Fe3O4 (mp-715558) | 0.4566 | 0.785 | 2 |
Fe3O4 (mp-715811) | 0.4583 | 0.037 | 2 |
Li4V3Cr3(TeO8)2 (mp-769563) | 0.1728 | 0.039 | 5 |
Li4V3Sn3(SbO8)2 (mp-776849) | 0.1849 | 0.053 | 5 |
Li4Cr3Sn3(SbO8)2 (mp-775092) | 0.1951 | 0.060 | 5 |
Li4Mn2Nb3V3O16 (mp-762830) | 0.2095 | 0.237 | 5 |
Li4Mn3Cr3(CoO8)2 (mp-778285) | 0.2086 | 0.079 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Sn_d Te O |
Final Energy/Atom-6.2505 eV |
Corrected Energy-382.5926 eV
-382.5926 eV = -350.0273 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 10.0920 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)