Final Magnetic Moment8.000 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-2.425 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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. |
Density3.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnVO4 + V3O5 + Li3VO4 + V2O3 |
Band Gap0.962 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 279.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 222.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 299.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 296.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 139.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 214.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 285.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 142.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 279.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 214.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 139.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 101.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 279.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 139.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 199.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 74.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 209.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 296.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 139.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 279.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 203.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 285.3 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 99.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 222.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 279.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 69.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 279.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 279.3 |
Al (mp-134) | <1 1 0> | <1 0 1> | 203.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 222.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 279.3 |
TeO2 (mp-2125) | <0 1 0> | <0 1 1> | 199.6 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 203.8 |
TeO2 (mp-2125) | <1 1 0> | <0 1 1> | 99.8 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 1> | 101.9 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 205.9 |
C (mp-66) | <1 1 1> | <1 0 0> | 222.6 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 139.6 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 74.2 |
GaP (mp-2490) | <1 0 0> | <0 1 1> | 299.4 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 69.8 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 279.3 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 139.6 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 102.9 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 214.0 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 1> | 99.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 205.9 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 296.9 |
NdGaO3 (mp-3196) | <1 1 1> | <1 1 0> | 205.9 |
Si (mp-149) | <1 0 0> | <0 1 1> | 299.4 |
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 |
---|---|---|---|
Mn11Cu7O24 (mp-765492) | 0.1610 | 0.027 | 3 |
Mn2ZnO4 (mvc-5300) | 0.1636 | 0.090 | 3 |
MgMn2O4 (mvc-5228) | 0.1653 | 0.044 | 3 |
Mn5(FeO3)4 (mp-763271) | 0.1472 | 0.072 | 3 |
Mn13Fe11O32 (mp-762538) | 0.1593 | 0.053 | 3 |
Li2Mn3CrO8 (mp-775679) | 0.1326 | 0.003 | 4 |
Li2V3FeO8 (mp-775461) | 0.1381 | 0.021 | 4 |
Li2FeOF3 (mp-850401) | 0.1381 | 0.053 | 4 |
Li2Mn3FeO8 (mp-777396) | 0.1424 | 0.003 | 4 |
Li2V3CrO8 (mp-774288) | 0.1260 | 0.004 | 4 |
Fe3O4 (mp-715491) | 0.2966 | 0.015 | 2 |
In3S4 (mp-556597) | 0.3269 | 0.042 | 2 |
Ni3S4 (mp-1050) | 0.3042 | 0.000 | 2 |
Fe3O4 (mp-650112) | 0.3114 | 0.057 | 2 |
Fe3O4 (mp-31770) | 0.3122 | 0.015 | 2 |
Li4Mn2Fe3Co3O16 (mp-761441) | 0.2131 | 0.079 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.2070 | 0.019 | 5 |
Li4Fe3Cu3(SbO8)2 (mp-764385) | 0.2191 | 0.034 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.1883 | 0.080 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.2118 | 0.040 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6670 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6706 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6747 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6735 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6715 | 0.661 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv V_pv O |
Final Energy/Atom-7.2440 eV |
Corrected Energy-455.0420 eV
-455.0420 eV = -405.6613 eV (uncorrected energy) - 26.9074 eV (MP Advanced Correction) - 22.4733 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)