Final Magnetic Moment35.272 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 / Atom0.019 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. |
Density3.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3CrO4 + Li4MnCrO6 + LiCrO2 |
Band Gap1.127 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> | 262.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 174.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 306.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 306.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 306.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 218.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 131.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 349.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 306.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 306.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 218.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 43.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 218.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 218.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 306.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 306.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 218.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 131.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 349.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 349.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 87.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 291.8 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 193.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 349.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 349.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 87.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 262.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 262.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 262.3 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 291.8 |
Ag (mp-124) | <1 1 0> | <1 -1 0> | 193.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 87.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 306.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 218.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 87.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 43.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 306.1 |
BN (mp-984) | <1 0 1> | <0 1 1> | 224.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 131.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 291.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 349.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 131.2 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 306.1 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 306.1 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 218.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 218.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 306.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 87.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 218.6 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 262.3 |
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) | 0.1144 | 0.043 | 3 |
LiCoO2 (mp-868388) | 0.1665 | 0.090 | 3 |
Li7Ni5O12 (mp-773266) | 0.1327 | 0.007 | 3 |
Li17Ni11O28 (mp-761525) | 0.1573 | 0.006 | 3 |
Na2PrO3 (mp-28429) | 0.1694 | 0.120 | 3 |
Li24Mn5Cr7O36 (mp-779388) | 0.0501 | 0.026 | 4 |
Li32Mn3Cr13O48 (mp-779232) | 0.0506 | 0.018 | 4 |
Li32Mn3Cr13O48 (mp-778893) | 0.0467 | 0.018 | 4 |
Li32Mn3Cr13O48 (mp-779398) | 0.0464 | 0.020 | 4 |
Li32Mn3Cr13O48 (mp-779397) | 0.0405 | 0.018 | 4 |
Te2Au (mp-1662) | 0.3941 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.3554 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.4274 | 0.009 | 2 |
BaO (mp-776658) | 0.4627 | 0.019 | 2 |
Te2Au (mp-567525) | 0.3805 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.3442 | 0.139 | 5 |
Na (mp-999501) | 0.6753 | 0.114 | 1 |
Sb (mp-632286) | 0.5854 | 0.059 | 1 |
Bi (mp-23152) | 0.6932 | 0.000 | 1 |
Te (mp-570459) | 0.5520 | 0.044 | 1 |
Te (mp-105) | 0.6727 | 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-6.2701 eV |
Corrected Energy-665.8957 eV
Uncorrected energy = -601.9287 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Composition-based energy adjustment (-1.668 eV/atom x 3.0 atoms) = -5.0040 eV
Composition-based energy adjustment (-1.999 eV/atom x 13.0 atoms) = -25.9870 eV
Corrected energy = -665.8957 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)