Final Magnetic Moment45.089 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-2.210 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density3.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4MnCrO6 + Li24Mn11CrO36 |
Band Gap1.358 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 346.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 260.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 173.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 303.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 216.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 303.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 303.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 216.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 130.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 346.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 303.6 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 192.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 216.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 43.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 216.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 216.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 303.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 216.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 130.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 346.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 346.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 86.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 290.6 |
CdS (mp-672) | <1 0 1> | <1 -1 1> | 197.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 346.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 346.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 86.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 260.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 260.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 346.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 260.2 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 290.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 86.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 303.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 86.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 43.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 303.6 |
BN (mp-984) | <1 0 1> | <0 1 1> | 223.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 130.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 290.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 346.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 346.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 346.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 346.9 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 346.9 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 216.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 86.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 216.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 130.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 43.4 |
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 |
---|---|---|---|
Li2MnO3 (mp-565799) | 0.1193 | 0.000 | 3 |
Li2CrO3 (mp-770628) | 0.0888 | 0.022 | 3 |
Li2NiO3 (mp-691145) | 0.1093 | 0.001 | 3 |
Li2CrS3 (mp-756176) | 0.1203 | 0.055 | 3 |
Li2MnO3 (mp-18988) | 0.1316 | 0.000 | 3 |
Li32Mn11Cr5O48 (mp-779327) | 0.0364 | 0.017 | 4 |
Li32Mn13Cr3O48 (mp-779270) | 0.0373 | 0.007 | 4 |
Li32Mn13Cr3O48 (mp-779206) | 0.0318 | 0.007 | 4 |
Li32Mn13Cr3O48 (mp-779198) | 0.0363 | 0.007 | 4 |
Li32Mn13Cr3O48 (mp-778798) | 0.0161 | 0.007 | 4 |
Te2Au (mp-1662) | 0.3556 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.3922 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.3659 | 0.009 | 2 |
Ga2Te3 (mp-1070116) | 0.4183 | 0.335 | 2 |
Te2Au (mp-567525) | 0.3723 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.3612 | 0.005 | 5 |
Na (mp-999501) | 0.6370 | 0.124 | 1 |
Sb (mp-632286) | 0.5171 | 0.059 | 1 |
Bi (mp-23152) | 0.6511 | 0.000 | 1 |
Te (mp-570459) | 0.5129 | 0.044 | 1 |
Te (mp-105) | 0.5977 | 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-6.2207 eV |
Corrected Energy-658.7878 eV
-658.7878 eV = -597.1879 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 27.8901 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)