Final Magnetic Moment29.021 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-2.229 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.027 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 ToLi4MnCrO6 + Li3CrO4 + LiCrO2 |
Band Gap1.130 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) | <1 0 1> | <0 1 0> | 328.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 293.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 257.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 328.6 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 197.2 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 174.6 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 228.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 342.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 146.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 342.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 342.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 262.9 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 152.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 65.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 169.0 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 262.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 293.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 197.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 197.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 257.5 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 197.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 342.7 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 262.9 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 257.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 342.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 293.8 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 174.6 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 262.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 257.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 262.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 65.7 |
BN (mp-984) | <1 0 0> | <0 1 0> | 197.2 |
BN (mp-984) | <1 0 1> | <0 1 0> | 262.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 197.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 257.5 |
Al (mp-134) | <1 1 1> | <0 1 0> | 197.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 -1> | 228.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 -1> | 128.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 197.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 342.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 342.7 |
SiC (mp-7631) | <0 0 1> | <1 0 -1> | 256.9 |
SiC (mp-7631) | <1 0 0> | <0 1 -1> | 228.7 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 328.6 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 128.4 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 342.7 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 342.7 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 262.9 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 261.9 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 257.5 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li17Ni11O28 (mp-767977) | 0.1275 | 0.043 | 3 |
LiCoO2 (mp-868388) | 0.1505 | 0.085 | 3 |
Li2CrO3 (mp-770628) | 0.1367 | 0.022 | 3 |
Li7Ni5O12 (mp-773266) | 0.1206 | 0.007 | 3 |
Na2PrO3 (mp-28429) | 0.1498 | 0.098 | 3 |
Li24Mn5Cr7O36 (mp-770313) | 0.0391 | 0.026 | 4 |
Li24Mn5Cr7O36 (mp-770302) | 0.0321 | 0.026 | 4 |
Li24Mn5Cr7O36 (mp-770301) | 0.0313 | 0.026 | 4 |
Li24Mn5Cr7O36 (mp-779388) | 0.0374 | 0.026 | 4 |
Li24Mn5Cr7O36 (mp-770267) | 0.0365 | 0.026 | 4 |
Te2Au (mp-1662) | 0.3775 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.3714 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.4044 | 0.009 | 2 |
TiAs (mp-1822) | 0.4395 | 0.000 | 2 |
Te2Au (mp-567525) | 0.3786 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.3348 | 0.005 | 5 |
Na (mp-999501) | 0.6552 | 0.124 | 1 |
Sb (mp-632286) | 0.5583 | 0.059 | 1 |
Bi (mp-23152) | 0.6713 | 0.000 | 1 |
Te (mp-570459) | 0.5379 | 0.044 | 1 |
Te (mp-105) | 0.6446 | 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-6.2503 eV |
Corrected Energy-497.7977 eV
-497.7977 eV = -450.0200 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 22.4953 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)