Final Magnetic Moment12.000 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-2.179 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.059 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. |
Density4.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnV2O6 + Li3VO4 + LiMn2O4 + Mn2O3 |
Band Gap0.391 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 MauguinCmc21 [36] |
HallC 2c 2 |
Point Groupmm2 |
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] |
---|---|---|---|
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 301.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 180.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 289.4 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 250.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 301.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 240.9 |
BN (mp-984) | <1 1 1> | <0 0 1> | 301.2 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 1> | 250.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 301.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 288.6 |
Al (mp-134) | <1 1 1> | <1 1 0> | 112.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 231.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 112.3 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 240.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 180.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 180.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 289.4 |
MgO (mp-1265) | <1 1 1> | <0 1 1> | 250.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 301.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 240.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 112.3 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 113.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 180.7 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 1> | 113.5 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 112.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 192.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 173.6 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 180.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 173.6 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 173.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 60.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 180.7 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 112.3 |
BN (mp-984) | <0 0 1> | <0 1 0> | 173.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 301.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 240.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 254.8 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 192.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 180.7 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 250.6 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 180.7 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 180.7 |
LiTaO3 (mp-3666) | <1 1 0> | <0 1 1> | 250.6 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 180.7 |
InP (mp-20351) | <1 1 0> | <0 1 1> | 250.6 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 0> | 112.3 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 83.5 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 192.4 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 240.9 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 301.2 |
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 |
---|---|---|---|
Li(FeO2)2 (mp-771571) | 0.3067 | 0.666 | 3 |
Li7W5O16 (mp-771579) | 0.2795 | 0.031 | 3 |
Ca(AgO2)2 (mvc-5243) | 0.3260 | 0.235 | 3 |
Zn7(SbO6)2 (mp-675797) | 0.2978 | 0.009 | 3 |
Fe2GeS4 (mp-21086) | 0.3163 | 0.155 | 3 |
Li2Fe3NiO8 (mp-783903) | 0.2344 | 0.154 | 4 |
Li4V5Fe3O16 (mp-776768) | 0.2483 | 0.053 | 4 |
Li3Fe9O5F11 (mp-853266) | 0.2620 | 0.097 | 4 |
Li3Mn3O5F3 (mp-767119) | 0.2715 | 0.078 | 4 |
Li2TiV3O8 (mp-778325) | 0.2609 | 0.019 | 4 |
Si3N4 (mp-641539) | 0.3688 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.3652 | 0.208 | 2 |
Mn3N4 (mp-1080204) | 0.4379 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.4173 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.4362 | 0.060 | 2 |
Li4Ti3Co3(WO8)2 (mp-780139) | 0.2278 | 0.062 | 5 |
Li4Ti3Fe2Ni3O16 (mp-763932) | 0.2375 | 0.275 | 5 |
Li4Ti2Cr3Ni3O16 (mp-770552) | 0.2326 | 0.090 | 5 |
Li4Ti2V3Cr3O16 (mp-773563) | 0.2371 | 0.029 | 5 |
Li4Ti2Co3Ni3O16 (mp-763146) | 0.2352 | 0.088 | 5 |
Li3MnFeCo(PO4)3 (mp-764804) | 0.7303 | 0.043 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7148 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7246 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.7309 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7235 | 0.466 | 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-7.0096 eV |
Corrected Energy-220.9543 eV
-220.9543 eV = -196.2685 eV (uncorrected energy) - 13.4491 eV (MP Advanced Correction) - 11.2366 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)