Final Magnetic Moment35.233 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-2.243 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density3.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3CrO4 + Li4MnCrO6 + LiCrO2 |
Band Gap1.036 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 262.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 175.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 306.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 219.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 306.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 306.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 219.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 131.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 350.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 306.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 306.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 219.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 43.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 219.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 219.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 306.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 306.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 219.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 131.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 350.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 350.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 87.6 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 292.3 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 193.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 350.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 350.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 87.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 262.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 262.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 292.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 350.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 87.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 262.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 87.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 306.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 43.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 131.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 306.6 |
BN (mp-984) | <1 0 1> | <0 1 1> | 224.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 350.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 219.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 131.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 292.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 292.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 350.4 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 306.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 350.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 87.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 350.4 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 306.6 |
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 |
---|---|---|---|
Li17Ni11O28 (mp-767977) | 0.1258 | 0.043 | 3 |
LiCoO2 (mp-868388) | 0.1621 | 0.085 | 3 |
Li7Ni5O12 (mp-773266) | 0.1277 | 0.007 | 3 |
Li17Ni11O28 (mp-761525) | 0.1607 | 0.006 | 3 |
Na2PrO3 (mp-28429) | 0.1476 | 0.120 | 3 |
Li32Mn3Cr13O48 (mp-778415) | 0.0163 | 0.018 | 4 |
Li32Mn3Cr13O48 (mp-779232) | 0.0341 | 0.018 | 4 |
Li24MnCr11O36 (mp-770985) | 0.0363 | 0.017 | 4 |
Li32Mn3Cr13O48 (mp-779397) | 0.0309 | 0.018 | 4 |
Li32Mn3Cr13O48 (mp-778776) | 0.0355 | 0.019 | 4 |
Te2Au (mp-1662) | 0.3846 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.3583 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.4241 | 0.009 | 2 |
TiAs (mp-1822) | 0.4450 | 0.000 | 2 |
Te2Au (mp-567525) | 0.3738 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.3332 | 0.005 | 5 |
Na (mp-999501) | 0.6543 | 0.116 | 1 |
Sb (mp-632286) | 0.5710 | 0.059 | 1 |
Bi (mp-23152) | 0.6782 | 0.000 | 1 |
Te (mp-570459) | 0.5438 | 0.044 | 1 |
Te (mp-105) | 0.6647 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Cr_pv O |
Final Energy/Atom-6.2708 eV |
Corrected Energy-666.9221 eV
-666.9221 eV = -602.0006 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 31.2116 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)