Final Magnetic Moment0.079 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.344 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.771 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. |
Density4.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMn2O4 + Li2MnO3 + Li4Mn5O12 |
Band Gap0.000 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 307.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 279.7 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 195.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 249.7 |
AlN (mp-661) | <1 0 1> | <1 -1 0> | 195.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 329.6 |
AlN (mp-661) | <1 1 1> | <1 -1 0> | 195.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 329.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 188.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 235.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 178.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 -1> | 271.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 307.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 273.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 222.5 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 282.5 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 235.4 |
YVO4 (mp-19133) | <1 0 1> | <1 -1 -1> | 217.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 311.5 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 235.4 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 188.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 188.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 222.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 94.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 311.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 282.5 |
Al (mp-134) | <1 0 0> | <1 0 1> | 273.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 307.9 |
CdTe (mp-406) | <1 1 1> | <0 1 1> | 307.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 329.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 267.0 |
Te2W (mp-22693) | <0 0 1> | <1 -1 0> | 293.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 178.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 267.0 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 186.5 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 329.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 222.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 267.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 311.5 |
BN (mp-984) | <0 0 1> | <0 1 1> | 184.8 |
BN (mp-984) | <1 0 0> | <0 1 0> | 235.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 178.0 |
BN (mp-984) | <1 1 0> | <1 0 0> | 166.5 |
BN (mp-984) | <1 1 1> | <1 0 1> | 273.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 329.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 329.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 178.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 307.9 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 282.5 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 188.3 |
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 |
---|---|---|---|
Li2(NiO2)3 (mp-762660) | 0.3279 | 0.028 | 3 |
Li5(NiO2)8 (mp-762580) | 0.3280 | 0.131 | 3 |
Li3(NiO2)5 (mp-762386) | 0.3085 | 0.034 | 3 |
Li9Co13O28 (mp-762472) | 0.3507 | 0.073 | 3 |
Li5Fe5O12 (mp-762423) | 0.2045 | 0.478 | 3 |
Li2V5Cr2O12 (mp-782662) | 0.3458 | 0.153 | 4 |
Li8MgCo13O28 (mp-778042) | 0.3525 | 0.118 | 4 |
Li2Ti2Mn5O12 (mp-762569) | 0.3020 | 0.091 | 4 |
Li6CoNi9O20 (mp-775263) | 0.3436 | 0.040 | 4 |
Li2Mn5(FeO6)2 (mp-762813) | 0.3499 | 0.385 | 4 |
Fe32O35 (mp-863766) | 0.5719 | 1.296 | 2 |
Fe3O4 (mp-715614) | 0.5121 | 0.468 | 2 |
Fe3O4 (mp-612405) | 0.5634 | 0.177 | 2 |
Zr3S4 (mp-684749) | 0.6089 | 0.000 | 2 |
Ni3O4 (mp-849536) | 0.6139 | 0.130 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv O |
Final Energy/Atom-5.7934 eV |
Corrected Energy-288.5730 eV
-288.5730 eV = -254.9095 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 16.8085 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)