Final Magnetic Moment15.000 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-2.076 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.058 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. |
Density4.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMn2O4 + Mn3O4 + Li2MnO3 |
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 [2] |
Hall-P 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 161.6 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 246.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 147.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 147.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 110.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 344.2 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 143.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 214.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 286.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 286.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 143.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 196.7 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 161.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 332.5 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 0> | 135.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 0> | 271.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 -1 1> | 231.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 184.7 |
CdS (mp-672) | <1 0 0> | <1 -1 1> | 231.6 |
LiF (mp-1138) | <1 1 0> | <1 -1 1> | 308.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 184.7 |
AlN (mp-661) | <1 0 0> | <1 -1 0> | 203.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 196.7 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 246.8 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 0> | 271.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 332.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 258.6 |
Te2Mo (mp-602) | <1 1 1> | <1 1 0> | 286.0 |
GaAs (mp-2534) | <1 0 0> | <1 -1 0> | 67.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 143.0 |
Ag (mp-124) | <1 0 0> | <1 -1 0> | 67.8 |
Ag (mp-124) | <1 1 0> | <1 -1 0> | 271.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 258.6 |
GaN (mp-804) | <0 0 1> | <1 -1 0> | 135.5 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 246.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 296.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 344.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 0> | 135.5 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 147.5 |
ZnSe (mp-1190) | <1 0 0> | <1 -1 0> | 67.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 184.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 295.5 |
BN (mp-984) | <1 0 1> | <1 1 1> | 80.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 332.5 |
BN (mp-984) | <1 1 1> | <0 1 1> | 308.5 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 344.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 258.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 258.6 |
LiF (mp-1138) | <1 0 0> | <1 -1 0> | 67.8 |
LiF (mp-1138) | <1 1 1> | <1 -1 1> | 231.6 |
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 |
---|---|---|---|
Li3(NiO2)4 (mp-764850) | 0.1107 | 0.062 | 3 |
Li3(CoO2)4 (mp-764781) | 0.2170 | 0.121 | 3 |
Li3Mn4O8 (mp-763710) | 0.1954 | 0.027 | 3 |
Li3(NiO2)4 (mp-769727) | 0.2349 | 0.011 | 3 |
Li3Mn4O8 (mvc-16814) | 0.1795 | 0.037 | 3 |
Li3CoNi3O8 (mp-774300) | 0.1693 | 0.019 | 4 |
Li6TiNi7O16 (mp-763686) | 0.2092 | 0.046 | 4 |
Li3Mn3NiO8 (mp-762635) | 0.1458 | 0.220 | 4 |
Li6MgNi7O16 (mp-769569) | 0.2189 | 0.037 | 4 |
Li3CuNi3O8 (mp-861850) | 0.1861 | 0.036 | 4 |
Ni6O7 (mp-767815) | 0.3208 | 0.047 | 2 |
Ni5O6 (mp-782702) | 0.3157 | 0.041 | 2 |
Fe7O8 (mp-715333) | 0.3140 | 0.064 | 2 |
Ni5Cl6 (mp-1094110) | 0.3411 | 0.120 | 2 |
Ni6Cl7 (mp-1022720) | 0.3396 | 0.167 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.4175 | 0.882 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv O |
Final Energy/Atom-6.7175 eV |
Corrected Energy-226.2077 eV
-226.2077 eV = -201.5243 eV (uncorrected energy) - 13.4468 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)