Final Magnetic Moment29.124 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-2.226 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density3.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3CrO4 + Li4MnCrO6 + LiCrO2 |
Band Gap0.890 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 350.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 262.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 175.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 306.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 306.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 284.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 153.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 197.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 284.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 350.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 284.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 219.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 21.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 306.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 109.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 153.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 284.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 197.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 262.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 350.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 350.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 87.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 197.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 350.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 350.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 350.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 87.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 262.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 262.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 284.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 262.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 262.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 284.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 350.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 87.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 65.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 87.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 21.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 153.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 240.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 65.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 284.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 197.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 262.7 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 350.3 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 284.6 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 219.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 350.3 |
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) | 0.1346 | 0.043 | 3 |
LiCoO2 (mp-868388) | 0.1289 | 0.090 | 3 |
Li2CrO3 (mp-770628) | 0.1153 | 0.025 | 3 |
Li2NiO3 (mp-691145) | 0.1337 | 0.001 | 3 |
Li7Ni5O12 (mp-773266) | 0.1190 | 0.007 | 3 |
Li24Mn7Cr5O36 (mp-770366) | 0.0378 | 0.023 | 4 |
Li24Mn5Cr7O36 (mp-770259) | 0.0451 | 0.026 | 4 |
Li32Mn13Cr3O48 (mp-779392) | 0.0434 | 0.008 | 4 |
Li32Mn13Cr3O48 (mp-779198) | 0.0408 | 0.007 | 4 |
Li4MnCrO6 (mp-770156) | 0.0413 | 0.191 | 4 |
Te2Au (mp-1662) | 0.3658 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.3765 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.3828 | 0.009 | 2 |
Bi4Te3 (mp-28229) | 0.4377 | 0.000 | 2 |
Te2Au (mp-567525) | 0.3752 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.3449 | 0.139 | 5 |
Na (mp-999501) | 0.6471 | 0.114 | 1 |
Sb (mp-632286) | 0.5360 | 0.059 | 1 |
Bi (mp-23152) | 0.6575 | 0.000 | 1 |
Te (mp-570459) | 0.5188 | 0.044 | 1 |
Te (mp-105) | 0.6190 | 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-6.2473 eV |
Corrected Energy-496.8741 eV
Uncorrected energy = -449.8091 eV
Composition-based energy adjustment (-0.687 eV/atom x 36.0 atoms) = -24.7320 eV
Composition-based energy adjustment (-1.668 eV/atom x 5.0 atoms) = -8.3400 eV
Composition-based energy adjustment (-1.999 eV/atom x 7.0 atoms) = -13.9930 eV
Corrected energy = -496.8741 eV
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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)