Final Magnetic Moment2.000 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-0.431 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. |
Density6.82 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.003 | 33.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.004 | 46.9 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.004 | 57.4 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.004 | 33.1 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.005 | 46.9 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.005 | 57.4 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.005 | 281.1 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.006 | 165.7 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.008 | 229.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.010 | 229.6 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.014 | 187.4 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.014 | 229.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.018 | 33.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.020 | 46.9 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.020 | 57.4 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 0.022 | 231.9 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.024 | 187.4 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.025 | 229.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.025 | 93.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.034 | 33.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.036 | 46.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.038 | 231.9 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.039 | 140.6 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.044 | 66.3 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.047 | 93.7 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 0.055 | 265.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.060 | 165.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.067 | 140.6 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.077 | 231.9 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.078 | 231.9 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.078 | 140.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.098 | 229.6 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.104 | 281.1 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.107 | 93.7 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.110 | 57.4 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.112 | 172.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.116 | 265.1 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.121 | 57.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.125 | 165.7 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.129 | 165.7 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.139 | 66.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.142 | 198.8 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.143 | 331.3 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.149 | 229.6 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 0.166 | 328.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.167 | 265.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.179 | 265.1 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.185 | 328.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.188 | 33.1 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.190 | 265.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
281 | 148 | 148 | 0 | 0 | 0 |
148 | 281 | 148 | 0 | 0 | 0 |
148 | 148 | 281 | 0 | 0 | 0 |
0 | 0 | 0 | 127 | 0 | 0 |
0 | 0 | 0 | 0 | 127 | 0 |
0 | 0 | 0 | 0 | 0 | 127 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.6 | -1.9 | -1.9 | 0 | 0 | 0 |
-1.9 | 5.6 | -1.9 | 0 | 0 | 0 |
-1.9 | -1.9 | 5.6 | 0 | 0 | 0 |
0 | 0 | 0 | 7.9 | 0 | 0 |
0 | 0 | 0 | 0 | 7.9 | 0 |
0 | 0 | 0 | 0 | 0 | 7.9 |
Shear Modulus GV103 GPa |
Bulk Modulus KV192 GPa |
Shear Modulus GR93 GPa |
Bulk Modulus KR192 GPa |
Shear Modulus GVRH98 GPa |
Bulk Modulus KVRH192 GPa |
Elastic Anisotropy0.52 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaSrYb2 (mp-980191) | 0.0000 | 0.034 | 3 |
AcYbCd2 (mp-979962) | 0.0000 | 0.000 | 3 |
SmErHg2 (mp-972635) | 0.0000 | 0.000 | 3 |
LiLa2Al (mp-973874) | 0.0000 | 0.019 | 3 |
Sc2MnSn (mp-1018143) | 0.0000 | 0.232 | 3 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
Y3Sn (mp-1094256) | 0.0000 | 0.278 | 2 |
Rb3V (mp-974743) | 0.0000 | 0.927 | 2 |
Rb3Hg (mp-974990) | 0.0000 | 0.069 | 2 |
Mg3Sb (mp-1094520) | 0.0000 | 0.205 | 2 |
Mg3Cd (mp-1038832) | 0.0000 | 0.056 | 2 |
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 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al V_pv Co |
Final Energy/Atom-7.1919 eV |
Corrected Energy-28.7677 eV
Uncorrected energy = -28.7677 eV
Corrected energy = -28.7677 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)