Final Magnetic Moment18.986 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-2.336 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.075 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. |
Density4.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn2V2O7 + V4Cr2O13 + MnCr2O4 + Li3VO4 |
Band Gap0.436 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 293.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 286.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 195.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 286.2 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 170.4 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 243.2 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 293.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 286.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 60.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 241.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 60.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 301.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 120.6 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 229.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 286.2 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 301.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 171.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 120.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 293.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 241.2 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 255.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 243.2 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 293.5 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 301.5 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 -1> | 243.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 241.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 229.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 180.9 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 180.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 301.5 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 229.0 |
C (mp-66) | <1 0 0> | <1 0 1> | 255.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 180.9 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 170.4 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 60.3 |
C (mp-66) | <1 1 1> | <0 0 1> | 180.9 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 -1> | 162.1 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 241.2 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 57.2 |
InP (mp-20351) | <1 1 0> | <1 0 -1> | 243.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 -1> | 162.1 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 241.2 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 57.2 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 180.9 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 255.6 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 171.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 286.2 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 -1> | 162.1 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 301.5 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 113.3 |
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 |
---|---|---|---|
Li(FeO2)2 (mp-771571) | 0.1620 | 0.666 | 3 |
Ca(AgO2)2 (mvc-5243) | 0.2333 | 0.235 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.2171 | 0.228 | 3 |
Li9Mn15O32 (mp-769450) | 0.2346 | 0.866 | 3 |
Zn7(SbO6)2 (mp-675797) | 0.2361 | 0.009 | 3 |
Li4Mn5Cr3O16 (mp-772402) | 0.1545 | 0.054 | 4 |
Li4Mn5Cu3O16 (mp-761365) | 0.1351 | 0.058 | 4 |
Li4Fe5Co3O16 (mp-773387) | 0.1391 | 0.072 | 4 |
Li4Mn5Ni3O16 (mp-769859) | 0.1510 | 0.060 | 4 |
Li2FeCo3O8 (mp-761763) | 0.1407 | 0.231 | 4 |
Fe3O4 (mp-715491) | 0.3834 | 0.017 | 2 |
Si3N4 (mp-641539) | 0.3474 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.3356 | 0.208 | 2 |
Cr3N4 (mp-1014358) | 0.3437 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.3583 | 0.060 | 2 |
Li4Ti3Ni3(SbO8)2 (mp-775755) | 0.1310 | 0.056 | 5 |
Li4Mn3Fe2Ni3O16 (mp-763223) | 0.1249 | 0.052 | 5 |
Li4Fe2Co3Cu3O16 (mp-767234) | 0.1204 | 0.139 | 5 |
Li4Mn3Fe2Cu3O16 (mp-779210) | 0.1257 | 0.034 | 5 |
Li4Ti3Fe2Cu3O16 (mp-778758) | 0.1297 | 0.064 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6914 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6970 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.7036 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7016 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7007 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVV: 3.25 eV Cr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv V_pv Cr_pv O |
Final Energy/Atom-7.1810 eV |
Corrected Energy-226.7520 eV
-226.7520 eV = -201.0687 eV (uncorrected energy) - 14.4467 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)