Final Magnetic Moment19.000 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-1.971 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density4.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn2O3 + MnO2 |
Band Gap0.629 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
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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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] |
---|---|---|---|---|
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 0.021 | 145.9 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.021 | 87.5 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 0.023 | 344.8 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 0.023 | 236.3 |
WSe2 (mp-1821) | <1 0 1> | <1 1 -1> | 0.026 | 153.2 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 0.034 | 307.3 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.040 | 233.4 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.040 | 122.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.046 | 122.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 0.048 | 229.0 |
SiC (mp-11714) | <1 1 1> | <1 1 1> | 0.051 | 272.3 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.056 | 321.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 0.060 | 176.0 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.061 | 321.0 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.062 | 145.9 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 1> | 0.065 | 272.3 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 0.066 | 171.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.069 | 321.0 |
SiC (mp-11714) | <1 0 1> | <1 0 1> | 0.081 | 228.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.108 | 87.5 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.112 | 233.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.112 | 87.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.125 | 245.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.145 | 122.9 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 0.149 | 344.8 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 0.150 | 147.8 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 0.152 | 262.6 |
C (mp-48) | <1 1 0> | <0 1 1> | 0.160 | 236.3 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 -1> | 0.163 | 306.4 |
C (mp-48) | <1 0 0> | <0 1 0> | 0.163 | 344.8 |
ZnTe (mp-2176) | <1 1 1> | <1 0 0> | 0.164 | 262.6 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 0.176 | 87.5 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.192 | 87.5 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.195 | 145.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.196 | 321.0 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 0.201 | 58.7 |
Au (mp-81) | <1 0 0> | <1 0 -1> | 0.208 | 176.0 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 0.210 | 246.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.213 | 175.1 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 0.214 | 228.7 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 0.223 | 87.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 0.235 | 153.2 |
WSe2 (mp-1821) | <1 1 1> | <1 0 -1> | 0.236 | 176.0 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.247 | 307.3 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.252 | 204.2 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.259 | 307.3 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 0.272 | 176.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.276 | 204.2 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.277 | 307.3 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.284 | 286.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
225 | 74 | 84 | 0 | -15 | 0 |
74 | 257 | 96 | 0 | 1 | 0 |
84 | 96 | 256 | 0 | -13 | 0 |
0 | 0 | 0 | 79 | 0 | 8 |
-15 | 1 | -13 | 0 | 29 | 0 |
0 | 0 | 0 | 8 | 0 | 29 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.4 | -1.1 | -1.3 | 0 | 2.4 | 0 |
-1.1 | 4.8 | -1.5 | 0 | -1.4 | 0 |
-1.3 | -1.5 | 5 | 0 | 1.6 | 0 |
0 | 0 | 0 | 12.9 | 0 | -3.4 |
2.4 | -1.4 | 1.6 | 0 | 36.7 | 0 |
0 | 0 | 0 | -3.4 | 0 | 35 |
Shear Modulus GV60 GPa |
Bulk Modulus KV139 GPa |
Shear Modulus GR45 GPa |
Bulk Modulus KR134 GPa |
Shear Modulus GVRH53 GPa |
Bulk Modulus KVRH136 GPa |
Elastic Anisotropy1.61 |
Poisson's Ratio0.33 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
8.23 | -0.00 | 0.92 |
-0.00 | 9.57 | 0.00 |
0.92 | 0.00 | 10.31 |
Dielectric Tensor εij (total) |
||
---|---|---|
14.04 | -0.00 | 1.05 |
-0.00 | 18.14 | 0.00 |
1.05 | 0.00 | 17.39 |
Polycrystalline dielectric constant
εpoly∞
9.37
|
Polycrystalline dielectric constant
εpoly
16.52
|
Refractive Index n3.06 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg2Co3O8 (mvc-3029) | 0.1809 | 0.011 | 3 |
Mg2Ni3O8 (mvc-15503) | 0.1426 | 0.063 | 3 |
Mg2Mn3O8 (mvc-15496) | 0.1196 | 0.000 | 3 |
Zn2Co3O8 (mvc-14025) | 0.1191 | 0.017 | 3 |
Ca2Sn3O8 (mvc-15350) | 0.1587 | 0.000 | 3 |
Li4Nb(TeO4)3 (mp-759998) | 0.3842 | 0.088 | 4 |
Li4Sb(TeO4)3 (mp-753363) | 0.4050 | 0.097 | 4 |
Li2Ni(WO4)2 (mp-566900) | 0.3966 | 0.002 | 4 |
TiZn2WO6 (mvc-5957) | 0.3788 | 0.134 | 4 |
Zn2MoWO6 (mvc-6039) | 0.3437 | 0.098 | 4 |
Pb2O3 (mp-20078) | 0.4442 | 0.009 | 2 |
V3O5 (mp-542441) | 0.4792 | 0.029 | 2 |
Ti4O7 (mp-12205) | 0.4582 | 0.007 | 2 |
Mn5O8 (mp-715008) | 0.0538 | 0.009 | 2 |
Ti4O7 (mp-558097) | 0.4706 | 0.007 | 2 |
Li4MnSn(WO6)2 (mp-775961) | 0.3553 | 0.050 | 5 |
Li4FeSb(TeO6)2 (mp-780741) | 0.4118 | 3.378 | 5 |
Li4MnSb(WO6)2 (mp-779994) | 0.4044 | 0.041 | 5 |
Li4FeBi(TeO6)2 (mp-776005) | 0.3447 | 0.036 | 5 |
Li4CrBi(TeO6)2 (mp-775998) | 0.3686 | 0.076 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv O |
Final Energy/Atom-7.4610 eV |
Corrected Energy-110.8289 eV
Uncorrected energy = -96.9929 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-1.668 eV/atom x 5.0 atoms) = -8.3400 eV
Corrected energy = -110.8289 eV
|
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)