Final Magnetic Moment8.000 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-2.073 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density4.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn2O3 + Mn2V2O7 + V2Ni3O8 + Li2Mn3NiO8 + Li3VO4 |
Band Gap1.019 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 279.3 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 162.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 162.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 235.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 117.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 223.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 176.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 223.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 235.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 55.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 162.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 235.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 294.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 117.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 55.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 167.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 117.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 58.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 279.3 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 195.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 176.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 167.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 58.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 117.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 176.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 279.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 235.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 293.2 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 293.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 294.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 117.9 |
Al (mp-134) | <1 1 1> | <1 0 0> | 55.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 254.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 176.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 335.1 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 195.5 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 162.6 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 279.3 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 235.8 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 293.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 176.8 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 228.3 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 335.1 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 279.3 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 279.3 |
C (mp-48) | <0 0 1> | <1 0 0> | 167.6 |
C (mp-48) | <1 1 0> | <1 0 0> | 223.4 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 176.8 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 176.8 |
C (mp-66) | <1 0 0> | <1 0 1> | 243.9 |
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) | 0.2407 | 0.317 | 3 |
LiMn2O4 (mp-771583) | 0.2326 | 0.049 | 3 |
Li(FeO2)2 (mp-771571) | 0.2152 | 0.666 | 3 |
Li(NiO2)2 (mp-771429) | 0.2393 | 0.063 | 3 |
CaCr2O4 (mvc-10159) | 0.2368 | 0.119 | 3 |
Li4Ti3Fe5O16 (mp-771498) | 0.1819 | 0.433 | 4 |
Li4Mn3Fe5O16 (mp-772388) | 0.1772 | 0.048 | 4 |
Li4Co3Ni5O16 (mp-772319) | 0.1099 | 0.029 | 4 |
Li4Fe3Ni5O16 (mp-773324) | 0.1556 | 0.224 | 4 |
Li4Mn5Co3O16 (mp-771231) | 0.1779 | 0.127 | 4 |
Si3N4 (mp-641539) | 0.3210 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.2967 | 0.208 | 2 |
Fe3O4 (mp-542433) | 0.3512 | 0.075 | 2 |
Fe3O4 (mp-650112) | 0.3449 | 0.060 | 2 |
Fe3O4 (mp-715811) | 0.3611 | 0.037 | 2 |
Li4Mn3Fe3(NiO8)2 (mp-769561) | 0.1153 | 0.065 | 5 |
Li4Mn3Co3(NiO8)2 (mp-762156) | 0.1020 | 0.118 | 5 |
Li4Mn3Cr3(NiO8)2 (mp-761445) | 0.1178 | 0.055 | 5 |
Li4Ti3Mn3(CoO8)2 (mp-770518) | 0.0811 | 0.064 | 5 |
Li4Cr3Co3(NiO8)2 (mp-763597) | 0.1191 | 0.061 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVV: 3.25 eV Ni: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv V_pv Ni_pv O |
Final Energy/Atom-6.6245 eV |
Corrected Energy-211.1385 eV
-211.1385 eV = -185.4853 eV (uncorrected energy) - 14.4166 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)