Final Magnetic Moment1.000 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-2.065 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.836 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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.000 | 172.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.000 | 172.6 |
LaF3 (mp-905) | <0 0 1> | <1 1 0> | 0.000 | 318.6 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.001 | 310.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.005 | 34.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.005 | 172.6 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.006 | 310.7 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 0> | 0.008 | 79.7 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.009 | 138.1 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.010 | 310.7 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 1> | 0.010 | 132.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 0.020 | 198.2 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.020 | 310.7 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.021 | 310.7 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 0.022 | 239.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.033 | 281.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.035 | 276.1 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.037 | 241.6 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.039 | 34.5 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.041 | 276.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.042 | 241.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.043 | 310.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.051 | 172.6 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.052 | 138.1 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 0.054 | 281.6 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 0.054 | 198.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.055 | 310.7 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.060 | 276.1 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.063 | 276.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.065 | 241.6 |
CsI (mp-614603) | <1 1 0> | <1 0 1> | 0.072 | 264.2 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 0.077 | 260.4 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 0.077 | 132.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.080 | 318.6 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 0.081 | 159.3 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.083 | 276.1 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.087 | 310.7 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.089 | 172.6 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 0> | 0.093 | 159.3 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 0> | 0.093 | 159.3 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.096 | 345.2 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 0.102 | 132.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 0.106 | 169.0 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.111 | 310.7 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.111 | 276.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.116 | 276.1 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.120 | 276.1 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 0.120 | 264.2 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 0.125 | 239.0 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 1> | 0.126 | 198.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
247 | 73 | 95 | 0 | 0 | 0 |
73 | 247 | 95 | 0 | 0 | 0 |
95 | 95 | 151 | 0 | 0 | 0 |
0 | 0 | 0 | 55 | 0 | 0 |
0 | 0 | 0 | 0 | 55 | 0 |
0 | 0 | 0 | 0 | 0 | 23 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.4 | -0.4 | -3.1 | 0 | 0 | 0 |
-0.4 | 5.4 | -3.1 | 0 | 0 | 0 |
-3.1 | -3.1 | 10.5 | 0 | 0 | 0 |
0 | 0 | 0 | 18.2 | 0 | 0 |
0 | 0 | 0 | 0 | 18.2 | 0 |
0 | 0 | 0 | 0 | 0 | 43.1 |
Shear Modulus GV52 GPa |
Bulk Modulus KV130 GPa |
Shear Modulus GR43 GPa |
Bulk Modulus KR125 GPa |
Shear Modulus GVRH47 GPa |
Bulk Modulus KVRH127 GPa |
Elastic Anisotropy1.12 |
Poisson's Ratio0.33 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.81 | -0.00 | 0.01 |
-0.00 | 6.93 | 0.00 |
0.01 | 0.00 | 6.93 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.27 | -0.00 | 0.04 |
-0.00 | 12.89 | 0.00 |
0.04 | 0.00 | 12.90 |
Polycrystalline dielectric constant
εpoly∞
6.22
|
Polycrystalline dielectric constant
εpoly
12.69
|
Refractive Index n2.49 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg(CoO2)2 (mvc-10891) | 0.0981 | 0.136 | 3 |
Mn11ZnO16 (mp-861549) | 0.1157 | 0.008 | 3 |
MgMn2O4 (mp-32006) | 0.1164 | 0.000 | 3 |
Mn2ZnO4 (mvc-12369) | 0.1092 | 0.000 | 3 |
Mn2ZnO4 (mp-18751) | 0.1052 | 0.000 | 3 |
LiCuTeO4 (mp-755347) | 0.3152 | 0.069 | 4 |
LiNbZnO4 (mp-18037) | 0.3876 | 0.003 | 4 |
LiMnNbO4 (mp-772258) | 0.3742 | 0.000 | 4 |
LiMnSbO4 (mp-778396) | 0.3857 | 0.000 | 4 |
LiFeNiO4 (mp-774135) | 0.3635 | 0.039 | 4 |
Mn3O4 (mp-715513) | 0.0434 | 0.000 | 2 |
MgAs4 (mp-7623) | 0.6019 | 0.000 | 2 |
Mn3O4 (mp-566607) | 0.0183 | 0.000 | 2 |
Co3O4 (mp-559191) | 0.6040 | 0.046 | 2 |
Co3O4 (mp-18748) | 0.6084 | 0.046 | 2 |
Li4Nb2V3Fe3O16 (mp-762676) | 0.5683 | 0.016 | 5 |
Li4Ti2Mn3Cr3O16 (mp-770152) | 0.5515 | 0.039 | 5 |
Li4Mn3V2Cr3O16 (mp-770036) | 0.5917 | 0.060 | 5 |
Li4V3Ni3(WO8)2 (mp-777059) | 0.5933 | 0.032 | 5 |
Li4V2Co3Cu3O16 (mp-763156) | 0.5672 | 0.088 | 5 |
Explore more synthesis descriptions for materials of composition Mn3O4.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv O |
Final Energy/Atom-7.6970 eV |
Corrected Energy-123.4609 eV
-123.4609 eV = -107.7575 eV (uncorrected energy) - 10.0851 eV (MP Advanced Correction) - 5.6183 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)