Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-1.993 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. |
Density5.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.199 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Group3m |
Crystal Systemcubic |
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] |
---|---|---|---|---|
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.000 | 163.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.000 | 230.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.000 | 81.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.000 | 259.5 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.001 | 35.3 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.001 | 35.3 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.005 | 101.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.006 | 40.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.006 | 57.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.008 | 81.5 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.009 | 305.8 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.015 | 86.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.018 | 105.9 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.018 | 247.2 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.019 | 35.3 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.026 | 163.1 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.033 | 265.0 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.037 | 141.2 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.037 | 244.6 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 0.039 | 201.8 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.040 | 305.8 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.041 | 183.5 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 0.042 | 230.6 |
LiTaO3 (mp-3666) | <1 0 1> | <1 1 0> | 0.042 | 230.6 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.043 | 86.5 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.043 | 305.8 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.049 | 141.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.055 | 141.2 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 1> | 0.058 | 141.2 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.059 | 86.5 |
CsI (mp-614603) | <1 1 1> | <1 1 1> | 0.060 | 105.9 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.063 | 247.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.069 | 163.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.073 | 317.1 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 1> | 0.078 | 105.9 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.080 | 201.8 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.084 | 244.6 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.088 | 317.1 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.089 | 346.0 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 0.095 | 366.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.097 | 163.1 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.097 | 105.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.108 | 163.1 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 1> | 0.112 | 282.5 |
WS2 (mp-224) | <1 1 0> | <1 1 1> | 0.115 | 317.8 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.116 | 86.5 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 0> | 0.120 | 115.3 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.125 | 115.3 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.131 | 224.2 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.134 | 35.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
209 | 110 | 110 | 0 | 0 | 0 |
110 | 209 | 110 | 0 | 0 | 0 |
110 | 110 | 209 | 0 | 0 | 0 |
0 | 0 | 0 | 77 | 0 | 0 |
0 | 0 | 0 | 0 | 77 | 0 |
0 | 0 | 0 | 0 | 0 | 77 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.5 | -2.6 | -2.6 | 0 | 0 | 0 |
-2.6 | 7.5 | -2.6 | 0 | 0 | 0 |
-2.6 | -2.6 | 7.5 | 0 | 0 | 0 |
0 | 0 | 0 | 13 | 0 | 0 |
0 | 0 | 0 | 0 | 13 | 0 |
0 | 0 | 0 | 0 | 0 | 13 |
Shear Modulus GV66 GPa |
Bulk Modulus KV143 GPa |
Shear Modulus GR63 GPa |
Bulk Modulus KR143 GPa |
Shear Modulus GVRH65 GPa |
Bulk Modulus KVRH143 GPa |
Elastic Anisotropy0.23 |
Poisson's Ratio0.30 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.91 | 0.00 | 0.00 |
0.00 | 4.91 | -0.00 |
0.00 | -0.00 | 4.85 |
Dielectric Tensor εij (total) |
||
---|---|---|
18.27 | 0.00 | 0.00 |
0.00 | 18.27 | -0.00 |
0.00 | -0.00 | 18.14 |
Polycrystalline dielectric constant
εpoly∞
4.89
|
Polycrystalline dielectric constant
εpoly
18.23
|
Refractive Index n2.21 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
U2PS (mp-37297) | 0.0004 | 0.000 | 3 |
LiSmSe2 (mp-35388) | 0.0163 | 0.000 | 3 |
LiNdS2 (mp-36791) | 0.0171 | 0.021 | 3 |
LiNdSe2 (mp-37605) | 0.0098 | 0.007 | 3 |
GaCuSe2 (mp-38505) | 0.0150 | 0.236 | 3 |
Mg30NiCO32 (mp-1098942) | 0.1263 | 0.177 | 4 |
LiNi5O5F (mp-765891) | 0.1002 | 0.060 | 4 |
LiNi3O3F (mp-765309) | 0.1042 | 0.070 | 4 |
Mg30NiCO32 (mp-1098940) | 0.1258 | 0.215 | 4 |
Mg30FeBO32 (mp-1037420) | 0.1270 | 0.164 | 4 |
FeO (mp-18905) | 0.0000 | 0.416 | 2 |
NdO (mp-754545) | 0.0000 | 0.078 | 2 |
CrO (mp-19091) | 0.0000 | 0.365 | 2 |
VO (mp-19184) | 0.0000 | 0.018 | 2 |
NiO (mp-19009) | 0.0000 | 0.000 | 2 |
K (mp-998881) | 0.1681 | 0.120 | 1 |
Bi (mp-567597) | 0.1721 | 0.050 | 1 |
Te (mp-10654) | 0.0736 | 0.047 | 1 |
U (mp-1056699) | 0.1707 | 0.166 | 1 |
S (mp-10869) | 0.1696 | 0.626 | 1 |
Explore more synthesis descriptions for materials of composition MnO.
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-7.8567 eV |
Corrected Energy-36.1931 eV
-36.1931 eV = -31.4268 eV (uncorrected energy) - 3.3617 eV (MP Advanced Correction) - 1.4046 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)