Final Magnetic Moment22.000 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-2.300 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density3.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3CrO4 + Li2TiO3 + LiCrO2 |
Band Gap0.869 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 132.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 112.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 132.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 204.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 264.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 132.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 264.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 264.5 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 224.0 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 178.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 264.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 132.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 264.5 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 204.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 132.3 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 102.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 224.0 |
C (mp-66) | <1 1 1> | <0 0 1> | 132.3 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 102.1 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 264.5 |
Ni (mp-23) | <1 0 0> | <1 1 -1> | 184.0 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 132.3 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 264.5 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 204.2 |
SiC (mp-11714) | <1 0 1> | <1 0 -1> | 224.0 |
Au (mp-81) | <1 1 0> | <1 0 -1> | 224.0 |
Au (mp-81) | <1 1 1> | <1 1 0> | 178.2 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 264.5 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 132.3 |
C (mp-48) | <1 1 0> | <0 0 1> | 132.3 |
Ga2O3 (mp-886) | <1 1 0> | <0 1 0> | 146.0 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 264.5 |
WSe2 (mp-1821) | <1 1 1> | <1 1 0> | 178.2 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 264.5 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 132.3 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 264.5 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 132.3 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 0> | 204.2 |
Cu (mp-30) | <1 1 0> | <1 0 -1> | 112.0 |
Al2O3 (mp-1143) | <1 0 1> | <0 1 1> | 197.0 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 264.5 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 132.3 |
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 |
---|---|---|---|
Li17Ni11O28 (mp-767977) | 0.1313 | 0.014 | 3 |
LiCoO2 (mp-868388) | 0.1541 | 0.088 | 3 |
Li2CrO3 (mp-770628) | 0.1687 | 0.028 | 3 |
Li7Ni5O12 (mp-773266) | 0.1413 | 0.004 | 3 |
Na2PrO3 (mp-28429) | 0.1415 | 0.096 | 3 |
Li32Mn3Cr13O48 (mp-778415) | 0.0497 | 0.018 | 4 |
Li32Ti3Cr13O48 (mp-778343) | 0.0473 | 0.018 | 4 |
Li24Mn7Cr5O36 (mp-779100) | 0.0519 | 0.010 | 4 |
Li32Mn3Cr13O48 (mp-778893) | 0.0492 | 0.017 | 4 |
Li24MnCr11O36 (mp-770985) | 0.0544 | 0.021 | 4 |
Te2Au (mp-1662) | 0.3669 | 0.011 | 2 |
NaTe3 (mp-28478) | 0.3694 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.4291 | 0.011 | 2 |
TiAs (mp-1822) | 0.4419 | 0.000 | 2 |
Te2Au (mp-567525) | 0.3523 | 0.013 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.3197 | 0.003 | 5 |
Na (mp-999501) | 0.6471 | 0.129 | 1 |
Sb (mp-632286) | 0.5579 | 0.066 | 1 |
Bi (mp-23152) | 0.6668 | 0.000 | 1 |
Te (mp-570459) | 0.5259 | 0.041 | 1 |
Te (mp-105) | 0.6577 | 0.042 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Cr_pv O |
Final Energy/Atom-6.3274 eV |
Corrected Energy-503.0003 eV
-503.0003 eV = -455.5749 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 22.1430 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)