Final Magnetic Moment0.144 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-2.314 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.549 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. |
Density4.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgMn2O4 |
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 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 1 0> | <0 0 1> | 319.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 191.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 319.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 319.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 191.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 63.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 191.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 111.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 319.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 127.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 191.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 174.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 255.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 255.8 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 195.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 319.7 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 261.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 255.8 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 104.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 191.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 319.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 174.6 |
GaSe (mp-1943) | <1 0 0> | <1 0 -1> | 208.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 319.7 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 319.7 |
BN (mp-984) | <0 0 1> | <1 1 -1> | 191.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 255.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 255.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 261.9 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 223.7 |
C (mp-66) | <1 1 0> | <0 0 1> | 319.7 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 63.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 111.9 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 208.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 319.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 127.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 191.8 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 191.8 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 255.8 |
InP (mp-20351) | <1 0 0> | <1 0 -1> | 104.4 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 255.8 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 319.7 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 191.8 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 160.3 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 319.7 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 191.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 319.7 |
Mg (mp-153) | <1 0 1> | <1 0 -1> | 208.9 |
PbSe (mp-2201) | <1 1 1> | <1 0 0> | 261.9 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 255.8 |
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 |
---|---|---|---|
Li7Mn17O32 (mp-699179) | 0.1310 | 0.152 | 3 |
MgMn2O4 (mp-705625) | 0.1217 | 0.050 | 3 |
Mn2ZnO4 (mvc-10371) | 0.0546 | 1.062 | 3 |
Li9Mn21O40 (mp-776365) | 0.1145 | 0.001 | 3 |
LiMn2O4 (mp-1097058) | 0.1210 | 0.020 | 3 |
Li5TiMn9O20 (mp-778500) | 0.1309 | 0.027 | 4 |
Li8Mn13Fe3O32 (mp-771651) | 0.1416 | 0.000 | 4 |
Li8Mn15CrO32 (mp-770529) | 0.1345 | 0.025 | 4 |
Li8Mn13Cr3O32 (mp-777732) | 0.1576 | 0.000 | 4 |
Li2TiMn3O8 (mp-775166) | 0.1391 | 0.150 | 4 |
Fe3O4 (mp-715491) | 0.3721 | 0.017 | 2 |
Fe3O4 (mp-542433) | 0.3726 | 0.075 | 2 |
Fe3O4 (mp-567124) | 0.3805 | 0.017 | 2 |
Fe3O4 (mp-650112) | 0.3460 | 0.060 | 2 |
Fe3O4 (mp-31770) | 0.3572 | 0.017 | 2 |
Li4Mn3Fe2Ni3O16 (mp-763223) | 0.2335 | 0.052 | 5 |
Li4Cu3Ni2Sb3O16 (mp-776853) | 0.2352 | 0.233 | 5 |
TaTi9Al3Zn23O48 (mp-686614) | 0.1971 | 0.055 | 5 |
TaTi9Al3Zn23O48 (mp-695545) | 0.1674 | 0.054 | 5 |
Li4Fe3Sn3(TeO8)2 (mp-775074) | 0.2238 | 0.221 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7449 | 0.014 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mg_pv Mn_pv O |
Final Energy/Atom-6.5972 eV |
Corrected Energy-314.1076 eV
-314.1076 eV = -277.0824 eV (uncorrected energy) - 20.1702 eV (MP Advanced Correction) - 16.8550 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)