Final Magnetic Moment0.000 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-2.607 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density4.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Cr3SbO8 + LiSbO3 + LiAlO2 + LiAl5O8 |
Band Gap2.511 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 Group1 |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 111.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 164.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 237.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 56.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 164.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 118.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 113.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 59.4 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 246.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 118.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 178.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 237.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 335.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 335.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 178.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 223.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 237.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 237.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 296.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 279.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 167.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 118.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 279.8 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 194.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 118.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 59.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 279.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 291.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 296.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 296.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 118.8 |
Al (mp-134) | <1 1 1> | <0 1 1> | 113.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 113.9 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 194.3 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 164.0 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 279.8 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 237.5 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 223.9 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 291.5 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 291.5 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 246.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 178.1 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 178.1 |
MgO (mp-1265) | <1 1 1> | <1 0 1> | 246.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 56.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 335.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 335.8 |
C (mp-66) | <1 0 0> | <1 0 1> | 246.0 |
C (mp-66) | <1 1 0> | <0 0 1> | 178.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 178.1 |
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 |
---|---|---|---|
Fe19Co5O32 (mp-762884) | 0.1950 | 0.044 | 3 |
Mg(CuO2)2 (mvc-4858) | 0.1914 | 0.090 | 3 |
Mn19Fe17O48 (mp-706492) | 0.1850 | 0.068 | 3 |
Mn2NiO4 (mp-690543) | 0.2030 | 0.041 | 3 |
Li2V3TeO8 (mp-780808) | 0.1734 | 0.042 | 4 |
Li4Ti3V5O16 (mp-777694) | 0.1536 | 0.073 | 4 |
Li4Cr3Sn5O16 (mp-773182) | 0.1693 | 0.028 | 4 |
Li2V3SnO8 (mp-776870) | 0.1662 | 0.000 | 4 |
Li4Cr3Fe5O16 (mp-772464) | 0.1650 | 0.899 | 4 |
Fe3O4 (mp-715491) | 0.2992 | 0.017 | 2 |
Fe3O4 (mp-542433) | 0.2873 | 0.075 | 2 |
Fe3O4 (mp-650112) | 0.2504 | 0.060 | 2 |
Fe3O4 (mp-715558) | 0.3024 | 0.785 | 2 |
Fe3O4 (mp-715811) | 0.3059 | 0.037 | 2 |
Li4Co3Ni3(SbO8)2 (mp-762169) | 0.1341 | 0.025 | 5 |
Li4Mn3Ni3(SbO8)2 (mp-770685) | 0.1318 | 0.043 | 5 |
Li4Cr3Fe3(TeO8)2 (mp-773518) | 0.1297 | 1.173 | 5 |
Li4Mn3Cr3(SbO8)2 (mp-776744) | 0.1377 | 0.003 | 5 |
Li2AlCr2SbO8 (mp-775170) | 0.1388 | 0.135 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6862 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6729 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6798 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6824 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6844 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Al Cr_pv Sb O |
Final Energy/Atom-6.8210 eV |
Corrected Energy-416.5255 eV
-416.5255 eV = -381.9742 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 12.0780 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)