Final Magnetic Moment4.073 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-0.010 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.073 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. |
Density12.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnAu2 + Mn |
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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
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.
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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] |
---|---|---|---|---|
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 0.000 | 126.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.002 | 83.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.002 | 161.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.002 | 114.4 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.005 | 161.8 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.007 | 250.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.009 | 208.1 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.011 | 44.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.012 | 52.0 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.016 | 161.8 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.017 | 126.1 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.020 | 52.0 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.022 | 161.8 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.025 | 161.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.028 | 145.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.030 | 161.8 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.035 | 162.2 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.038 | 135.3 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.045 | 279.6 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.053 | 126.1 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.055 | 117.7 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 0.056 | 280.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.057 | 279.6 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.062 | 144.2 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 0> | 0.063 | 280.9 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 0.064 | 135.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 0.074 | 228.9 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.077 | 114.4 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.078 | 88.3 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.078 | 260.1 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.087 | 52.0 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.088 | 239.3 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 0.097 | 323.7 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.098 | 161.8 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.102 | 135.3 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.104 | 218.5 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.105 | 126.1 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 0.105 | 309.0 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.106 | 126.1 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.108 | 187.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.109 | 156.1 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 0.112 | 322.5 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 0.113 | 235.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.118 | 161.8 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.122 | 279.6 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.124 | 93.6 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.125 | 260.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 0.126 | 291.3 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.132 | 44.1 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 0.134 | 218.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
128 | 112 | 112 | 0 | 0 | 0 |
112 | 128 | 112 | 0 | 0 | 0 |
112 | 112 | 128 | 0 | 0 | 0 |
0 | 0 | 0 | 67 | 0 | 0 |
0 | 0 | 0 | 0 | 67 | 0 |
0 | 0 | 0 | 0 | 0 | 67 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
42.2 | -19.7 | -19.7 | 0 | 0 | 0 |
-19.7 | 42.2 | -19.7 | 0 | 0 | 0 |
-19.7 | -19.7 | 42.2 | 0 | 0 | 0 |
0 | 0 | 0 | 15 | 0 | 0 |
0 | 0 | 0 | 0 | 15 | 0 |
0 | 0 | 0 | 0 | 0 | 15 |
Shear Modulus GV43 GPa |
Bulk Modulus KV117 GPa |
Shear Modulus GR17 GPa |
Bulk Modulus KR117 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH117 GPa |
Elastic Anisotropy7.68 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sm2AgRh (mp-972530) | 0.0000 | 0.021 | 3 |
Na2TiAu (mp-631554) | 0.0000 | 0.825 | 3 |
KFeTc2 (mp-631396) | 0.0000 | 1.417 | 3 |
Sc2OsPt (mp-862364) | 0.0000 | 0.000 | 3 |
PmSbAu2 (mp-862953) | 0.0000 | 0.000 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnFeCoGe (mp-1018024) | 0.0000 | 0.007 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.163 | 4 |
K3W (mp-973446) | 0.0000 | 1.504 | 2 |
LaHg (mp-734) | 0.0000 | 0.000 | 2 |
BaZn (mp-902) | 0.0000 | 0.002 | 2 |
InRh (mp-899) | 0.0000 | 0.000 | 2 |
BeCo (mp-2773) | 0.0000 | 0.000 | 2 |
Xe (mp-979285) | 0.0000 | 0.002 | 1 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.339 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Au |
Final Energy/Atom-6.2280 eV |
Corrected Energy-12.4560 eV
-12.4560 eV = -12.4560 eV (uncorrected energy)
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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)