Final Magnetic Moment0.701 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-1.633 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.463 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. |
Density4.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Mn3SbO8 + LiSbO3 + LiMnSbO4 + Mn(FeO2)2 + Li3SbO4 |
Band Gap0.547 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] |
---|---|---|---|
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 91.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 273.2 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 126.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 238.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 178.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 332.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 199.3 |
BN (mp-984) | <1 1 1> | <1 0 0> | 297.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 332.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 332.1 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 273.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 297.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 132.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 265.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 332.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 265.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 66.4 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 91.1 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 332.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 332.1 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 178.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 273.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 265.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 265.7 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 332.1 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 182.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 238.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 297.8 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 253.2 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 332.1 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 178.7 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 332.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 178.7 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 332.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 297.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 265.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 66.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 273.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 199.3 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 265.7 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 265.7 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 273.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 238.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 297.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 332.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 238.3 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 66.4 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 332.1 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 297.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 178.7 |
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 |
---|---|---|---|
CaCr2O4 (mvc-5911) | 0.3201 | 0.241 | 3 |
CaCr2O4 (mvc-5285) | 0.3277 | 0.284 | 3 |
Ca(MoO2)2 (mvc-6340) | 0.3101 | 0.185 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.2730 | 0.228 | 3 |
CaMn2O4 (mvc-5849) | 0.3269 | 0.195 | 3 |
Li4V5Sb3O16 (mp-775960) | 0.2566 | 0.092 | 4 |
Li2TiMn3O8 (mp-771575) | 0.2261 | 0.112 | 4 |
Li4Mn5Cu3O16 (mp-761365) | 0.2479 | 0.058 | 4 |
Li4Fe5Sb3O16 (mp-770140) | 0.1398 | 0.040 | 4 |
Li4Mn3V5O16 (mp-773187) | 0.2555 | 0.063 | 4 |
Si3N4 (mp-641539) | 0.4619 | 0.288 | 2 |
P4Ru (mp-27173) | 0.4938 | 0.000 | 2 |
Ge3N4 (mp-641541) | 0.4496 | 0.208 | 2 |
Mn3N4 (mp-1080204) | 0.4860 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.4784 | 0.227 | 2 |
Li4Mn3Cu2Sn3O16 (mp-775508) | 0.2090 | 0.106 | 5 |
Li4Co3Sn2Sb3O16 (mp-775401) | 0.2029 | 0.044 | 5 |
Li4Mn2Co3Sb3O16 (mp-770842) | 0.2194 | 0.276 | 5 |
Li4Fe3Sn2Sb3O16 (mp-853353) | 0.2041 | 0.071 | 5 |
Li4Mn3Sn2Sb3O16 (mp-775607) | 0.1850 | 0.060 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7477 | 0.014 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Fe_pv Sb O |
Final Energy/Atom-5.9852 eV |
Corrected Energy-189.3320 eV
-189.3320 eV = -167.5868 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.5086 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)