Final Magnetic Moment12.000 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-2.388 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.066 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 + Li2TiO3 |
Band Gap0.975 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 MauguinCc [9] |
HallC 2yc |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <1 1 -1> | 125.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 182.6 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 168.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 110.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 110.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 291.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 221.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 182.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 291.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 243.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 291.5 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 292.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 304.4 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 233.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 194.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 304.4 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 182.6 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 182.6 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 291.5 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 221.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 60.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 304.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 233.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 304.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 243.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 304.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 243.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 110.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 291.5 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 291.5 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 182.6 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 182.6 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 243.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 182.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 182.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 304.4 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 233.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 304.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 182.6 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 -1> | 110.7 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 291.5 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 -1> | 221.5 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 182.6 |
Mg (mp-153) | <1 0 1> | <0 1 1> | 168.6 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 182.6 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 304.4 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 182.6 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 291.5 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 -1> | 110.7 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 291.5 |
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 |
---|---|---|---|
Li4VF6 (mp-861474) | 0.4420 | 0.142 | 3 |
Si2NiSe4 (mp-1025341) | 0.4213 | 0.295 | 3 |
Li6Ti2O7 (mp-770399) | 0.4447 | 0.079 | 3 |
HoAgS2 (mp-18262) | 0.3330 | 0.000 | 3 |
Li3Mn4O8 (mp-1080207) | 0.4561 | 0.067 | 3 |
Li6V2O5F2 (mp-764951) | 0.4416 | 0.136 | 4 |
Li6Mn2O5F2 (mp-767601) | 0.3944 | 0.180 | 4 |
Li6Mn2O5F2 (mp-767468) | 0.4278 | 0.079 | 4 |
Li3Mn3NiO8 (mp-764043) | 0.4405 | 0.820 | 4 |
Li4Ti2Mn3O10 (mp-766150) | 0.4384 | 0.042 | 4 |
Fe3Se4 (mp-569176) | 0.6045 | 0.141 | 2 |
V3S4 (mp-850014) | 0.6104 | 0.020 | 2 |
Fe3Se4 (mp-2780) | 0.6027 | 0.141 | 2 |
V3S4 (mp-1081) | 0.6095 | 0.020 | 2 |
PbS (mp-1078696) | 0.5632 | 0.083 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.5475 | 0.882 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Mn_pv O |
Final Energy/Atom-7.0564 eV |
Corrected Energy-233.0139 eV
-233.0139 eV = -211.6921 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.0851 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)