Final Magnetic Moment3.015 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-2.112 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.471 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 MauguinP213 [198] |
HallP 2ac 2ab 3 |
Point Group23 |
Crystal Systemcubic |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 275.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 97.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 68.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 275.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 206.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 97.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 275.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 68.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 292.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 275.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 68.9 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 97.4 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 119.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 119.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 292.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 206.7 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 292.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 275.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 137.8 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 194.9 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 97.4 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 119.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 68.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 275.6 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 206.7 |
C (mp-66) | <1 1 0> | <1 1 0> | 292.3 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 275.6 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 68.9 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 97.4 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 275.6 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 68.9 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 97.4 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 292.3 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 194.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 1> | 238.7 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 275.6 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 0> | 292.3 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 292.3 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 292.3 |
Au (mp-81) | <1 0 0> | <1 0 0> | 68.9 |
Au (mp-81) | <1 1 1> | <1 1 1> | 119.3 |
Si (mp-149) | <1 0 0> | <1 0 0> | 275.6 |
Au (mp-81) | <1 1 0> | <1 1 0> | 97.4 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 137.8 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 275.6 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 275.6 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 292.3 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 68.9 |
MgAl2O4 (mp-3536) | <1 1 1> | <1 1 1> | 119.3 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 275.6 |
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 |
---|---|---|---|
Li11Mn13O32 (mp-698600) | 0.1691 | 0.000 | 3 |
Li4Mn5O12 (mp-691115) | 0.1660 | 0.000 | 3 |
Li7Mn8O20 (mp-769440) | 0.1673 | 0.623 | 3 |
LiMn5O8 (mp-770866) | 0.1251 | 0.036 | 3 |
Li3Mn3O8 (mp-770608) | 0.1285 | 0.583 | 3 |
Li2Ti3MnO8 (mp-775865) | 0.0862 | 0.000 | 4 |
Li2Mn3ZnO8 (mp-704943) | 0.0802 | 0.000 | 4 |
Li2Mn3NiO8 (mp-775284) | 0.1063 | 0.061 | 4 |
Li3Co3(Ge3O8)2 (mp-774275) | 0.0807 | 0.322 | 4 |
Li3Zn3(Ge3O8)2 (mp-772979) | 0.0793 | 0.044 | 4 |
Co3O4 (mp-559191) | 0.3195 | 0.046 | 2 |
In3S4 (mp-556597) | 0.3395 | 0.042 | 2 |
Co3O4 (mp-18748) | 0.3157 | 0.046 | 2 |
Ni3S4 (mp-1050) | 0.3536 | 0.000 | 2 |
Sn3N4 (mp-16031) | 0.3478 | 0.000 | 2 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.3072 | 0.897 | 5 |
Li4Mn2Fe3Co3O16 (mp-761441) | 0.3051 | 0.078 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.3078 | 0.014 | 5 |
Li4Ti3Mn3(NiO8)2 (mp-770507) | 0.2884 | 0.061 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.2780 | 0.069 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7059 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7065 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.7104 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7052 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7083 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co Ge_d O |
Final Energy/Atom-6.1757 eV |
Corrected Energy-375.8059 eV
-375.8059 eV = -345.8366 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 7.4960 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)