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 OrderingFM |
Formation Energy / Atom-2.315 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.040 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. |
Density4.14 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 0 1> | 321.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 192.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 192.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 321.0 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 192.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 256.8 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 184.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 321.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 192.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 64.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 321.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 192.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 113.2 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 261.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 261.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 192.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 261.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 256.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 113.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 192.6 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 103.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 174.6 |
GaSe (mp-1943) | <1 0 0> | <1 0 -1> | 206.5 |
PbSe (mp-2201) | <1 1 1> | <1 0 0> | 261.9 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 256.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 -1> | 206.5 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 321.0 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 321.0 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 321.0 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 321.0 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 192.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 321.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 261.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 256.8 |
Al (mp-134) | <1 1 1> | <1 0 1> | 113.2 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 128.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 256.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 197.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 321.0 |
Au (mp-81) | <1 0 0> | <1 0 -1> | 103.3 |
Au (mp-81) | <1 1 0> | <1 0 0> | 174.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 64.2 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 321.0 |
CdSe (mp-2691) | <1 1 1> | <1 0 0> | 261.9 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 321.0 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 321.0 |
C (mp-48) | <1 0 1> | <0 0 1> | 256.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 206.5 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 192.6 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 87.3 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn2CoO4 (mp-767836) | 0.2023 | 0.252 | 3 |
MgMn2O4 (mp-705625) | 0.2182 | 0.050 | 3 |
Mn23FeO32 (mp-762043) | 0.2142 | 0.014 | 3 |
Mn2ZnO4 (mvc-10184) | 0.0939 | 0.499 | 3 |
Mn2ZnO4 (mvc-10371) | 0.2135 | 1.062 | 3 |
Li2CoOF3 (mp-780042) | 0.2608 | 0.049 | 4 |
Li2MnOF3 (mp-767095) | 0.2719 | 0.036 | 4 |
LiMn2O3F (mp-766865) | 0.2507 | 0.083 | 4 |
Li2Mn3FeO8 (mp-777396) | 0.2685 | 0.002 | 4 |
Li2TiMn3O8 (mp-775166) | 0.2683 | 0.150 | 4 |
Mn3O4 (mp-715513) | 0.4424 | 0.000 | 2 |
Mn3O4 (mp-566607) | 0.4257 | 0.000 | 2 |
Mn3O4 (mp-18759) | 0.4272 | 0.000 | 2 |
Fe3O4 (mp-650112) | 0.4721 | 0.060 | 2 |
Fe3O4 (mp-31770) | 0.4725 | 0.017 | 2 |
Li4Mn3Nb2Ni3O16 (mp-762396) | 0.3316 | 0.040 | 5 |
Li4Ti2Mn3Cr3O16 (mp-770152) | 0.3194 | 0.039 | 5 |
Li4Co3Ni2Sb3O16 (mp-763155) | 0.3383 | 0.150 | 5 |
Li4Nb2Fe3Ni3O16 (mp-762913) | 0.3345 | 0.190 | 5 |
TaTi9Al3Zn23O48 (mp-695545) | 0.3265 | 0.054 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mg_pv Mn_pv O |
Final Energy/Atom-7.1062 eV |
Corrected Energy-335.4873 eV
-335.4873 eV = -298.4622 eV (uncorrected energy) - 20.1702 eV (MP Advanced Correction) - 16.8550 eV (MP Anion Correction)
|
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)