Final Magnetic Moment19.010 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-1.943 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.055 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. |
Density4.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Mn3NiO8 + Mn(Ni3O4)2 + CrNiO4 + LiMnCrO4 + Li2CrO4 |
Band Gap0.927 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 279.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 117.0 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 162.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 162.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 234.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 55.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 162.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 162.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 234.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 223.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 167.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 117.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 58.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 175.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 290.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 234.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 292.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 117.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 55.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 175.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 167.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 58.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 279.4 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 193.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 117.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 175.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 175.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 292.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 113.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 175.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 252.7 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 193.7 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 162.2 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 279.4 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 335.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 162.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 117.0 |
Al (mp-134) | <1 1 1> | <1 0 0> | 55.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 175.5 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 243.3 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 234.0 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 55.9 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 243.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 335.2 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 234.0 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 175.5 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 175.5 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 292.6 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 279.4 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 117.0 |
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 |
---|---|---|---|
Li5Mn7O16 (mp-698582) | 0.1959 | 0.317 | 3 |
LiMn2O4 (mp-771583) | 0.1783 | 0.049 | 3 |
Li(FeO2)2 (mp-771571) | 0.1564 | 0.666 | 3 |
Li9Mn15O32 (mp-769450) | 0.2057 | 0.866 | 3 |
Li(NiO2)2 (mp-771429) | 0.1811 | 0.063 | 3 |
Li4Ti3Fe5O16 (mp-771498) | 0.1335 | 0.433 | 4 |
Li4Mn3Fe5O16 (mp-772388) | 0.1414 | 0.048 | 4 |
Li2Co3SnO8 (mp-772420) | 0.1449 | 0.044 | 4 |
Li2FeCo3O8 (mp-761763) | 0.1449 | 0.231 | 4 |
Li2FeNi3O8 (mp-772596) | 0.1380 | 0.214 | 4 |
Fe3O4 (mp-715491) | 0.3390 | 0.017 | 2 |
Ge3N4 (mp-641541) | 0.3397 | 0.208 | 2 |
Fe3O4 (mp-542433) | 0.3340 | 0.075 | 2 |
Cr3N4 (mp-1014358) | 0.3468 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.3167 | 0.060 | 2 |
Li4Fe3Co3(NiO8)2 (mp-764308) | 0.1237 | 0.054 | 5 |
Li4Mn3V3(NiO8)2 (mp-775398) | 0.1178 | 0.080 | 5 |
Li4Mn3Fe2Co3O16 (mp-775386) | 0.1114 | 0.068 | 5 |
Li4Ti3Fe3(NiO8)2 (mp-851004) | 0.1160 | 0.225 | 5 |
Li4Ti3Fe2Co3O16 (mp-763107) | 0.1220 | 0.050 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7077 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7097 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.7174 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7125 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7147 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVCr: 3.7 eV Ni: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Cr_pv Ni_pv O |
Final Energy/Atom-6.5204 eV |
Corrected Energy-209.2181 eV
-209.2181 eV = -182.5719 eV (uncorrected energy) - 15.4096 eV (MP Advanced Correction) - 11.2366 eV (MP Anion 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)