Final Magnetic Moment4.888 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-0.423 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. |
Density9.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinFm3m [225] |
Hall-F 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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaTe (mp-542812) | <1 0 1> | <1 0 0> | -0.051 | 297.0 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | -0.032 | 259.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | -0.019 | 111.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | -0.009 | 185.6 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | -0.007 | 185.6 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.000 | 257.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.001 | 297.0 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.001 | 257.2 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.001 | 297.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.001 | 192.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.003 | 297.0 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.005 | 222.8 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.010 | 334.1 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.014 | 297.0 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.014 | 259.9 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.018 | 257.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.025 | 297.0 |
ZnO (mp-2133) | <0 0 1> | <1 1 0> | 0.026 | 262.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.027 | 334.1 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.029 | 52.5 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.030 | 64.3 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.033 | 297.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.034 | 148.5 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.037 | 257.2 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.037 | 257.2 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.039 | 148.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.040 | 210.0 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.047 | 157.5 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.059 | 210.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.070 | 297.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.071 | 222.8 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.078 | 185.6 |
LaF3 (mp-905) | <1 0 0> | <1 1 1> | 0.083 | 321.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.091 | 148.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.102 | 210.0 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.106 | 257.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.106 | 148.5 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.106 | 257.2 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 0.109 | 157.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.118 | 259.9 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.119 | 210.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.120 | 111.4 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.124 | 185.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.127 | 111.4 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.128 | 185.6 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.135 | 157.5 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.135 | 185.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 0.141 | 259.9 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.145 | 315.0 |
WSe2 (mp-1821) | <1 1 0> | <1 1 1> | 0.167 | 257.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
179 | 193 | 193 | 0 | 0 | 0 |
193 | 179 | 193 | 0 | 0 | 0 |
193 | 193 | 179 | 0 | 0 | 0 |
0 | 0 | 0 | 84 | 0 | 0 |
0 | 0 | 0 | 0 | 84 | 0 |
0 | 0 | 0 | 0 | 0 | 84 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-46.9 | 24.3 | 24.3 | 0 | 0 | 0 |
24.3 | -46.9 | 24.3 | 0 | 0 | 0 |
24.3 | 24.3 | -46.9 | 0 | 0 | 0 |
0 | 0 | 0 | 11.9 | 0 | 0 |
0 | 0 | 0 | 0 | 11.9 | 0 |
0 | 0 | 0 | 0 | 0 | 11.9 |
Shear Modulus GV48 GPa |
Bulk Modulus KV188 GPa |
Shear Modulus GR-20 GPa |
Bulk Modulus KR188 GPa |
Shear Modulus GVRH14 GPa |
Bulk Modulus KVRH188 GPa |
Elastic Anisotropy-16.86 |
Poisson's Ratio0.46 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ScInAg2 (mp-30347) | 0.0000 | 0.000 | 3 |
HfGaCo2 (mp-3576) | 0.0000 | 0.000 | 3 |
LiGa2Ru (mp-20567) | 0.0000 | 0.000 | 3 |
TmSnPd2 (mp-3942) | 0.0000 | 0.000 | 3 |
Li2GePd (mp-30080) | 0.0000 | 0.149 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Mn3Si (mp-20211) | 0.0000 | 0.000 | 2 |
NaIn (mp-20628) | 0.0000 | 0.000 | 2 |
NdMg3 (mp-1787) | 0.0000 | 0.000 | 2 |
AlFe3 (mp-2018) | 0.0000 | 0.004 | 2 |
AlCu3 (mp-12777) | 0.0000 | 0.025 | 2 |
Mg (mp-110) | 0.0000 | 0.022 | 1 |
Fe (mp-13) | 0.0000 | 0.000 | 1 |
Nb (mp-75) | 0.0000 | 0.000 | 1 |
Li (mp-135) | 0.0000 | 0.005 | 1 |
Pu (mp-107) | 0.0000 | 0.546 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Ge_d Rh_pv |
Final Energy/Atom-7.5366 eV |
Corrected Energy-30.1463 eV
Uncorrected energy = -30.1463 eV
Corrected energy = -30.1463 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)