Final Magnetic Moment0.004 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.470 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. |
Density4.96 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] |
---|---|---|---|---|
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.000 | 121.9 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.000 | 149.3 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.000 | 114.9 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.000 | 162.5 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.001 | 199.1 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.002 | 81.3 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.002 | 162.5 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.002 | 199.1 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.003 | 81.3 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.004 | 258.6 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.004 | 162.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.005 | 162.5 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.005 | 199.1 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.007 | 348.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.009 | 143.7 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.009 | 143.7 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.014 | 149.3 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.014 | 229.8 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.025 | 114.9 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.033 | 199.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.034 | 199.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.043 | 258.6 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.047 | 162.5 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.047 | 199.1 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.054 | 28.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.061 | 143.7 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.072 | 121.9 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.075 | 162.5 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.076 | 199.1 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.076 | 284.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.077 | 81.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.078 | 201.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.081 | 258.6 |
TiO2 (mp-2657) | <1 1 0> | <1 1 1> | 0.084 | 348.3 |
BN (mp-984) | <1 1 1> | <1 1 0> | 0.086 | 203.2 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.087 | 114.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.088 | 199.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 0.090 | 284.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.090 | 229.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.092 | 162.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 0.093 | 199.1 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.095 | 201.1 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 0.095 | 284.4 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.104 | 201.1 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.104 | 199.1 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.106 | 199.1 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 0.108 | 348.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.110 | 143.7 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.119 | 162.5 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 0.121 | 199.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
234 | 148 | 148 | 0 | 0 | 0 |
148 | 234 | 148 | 0 | 0 | 0 |
148 | 148 | 234 | 0 | 0 | 0 |
0 | 0 | 0 | 85 | 0 | 0 |
0 | 0 | 0 | 0 | 85 | 0 |
0 | 0 | 0 | 0 | 0 | 85 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.4 | -3.3 | -3.3 | 0 | 0 | 0 |
-3.3 | 8.4 | -3.3 | 0 | 0 | 0 |
-3.3 | -3.3 | 8.4 | 0 | 0 | 0 |
0 | 0 | 0 | 11.8 | 0 | 0 |
0 | 0 | 0 | 0 | 11.8 | 0 |
0 | 0 | 0 | 0 | 0 | 11.8 |
Shear Modulus GV68 GPa |
Bulk Modulus KV177 GPa |
Shear Modulus GR61 GPa |
Bulk Modulus KR177 GPa |
Shear Modulus GVRH64 GPa |
Bulk Modulus KVRH177 GPa |
Elastic Anisotropy0.59 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CuIrBr (mp-631427) | 0.0000 | 1.345 | 3 |
TiVW (mp-631373) | 0.0000 | 1.164 | 3 |
NbSnRu (mp-631352) | 0.0000 | 0.829 | 3 |
KHfNi (mp-631296) | 0.0000 | 2.333 | 3 |
CoSI (mp-1062795) | 0.0000 | 0.871 | 3 |
Mn2Ge (mp-1008920) | 0.0000 | 0.245 | 2 |
Ti2Sn (mp-1008688) | 0.0000 | 0.601 | 2 |
Ca2Pb (mp-1009756) | 0.0000 | 0.037 | 2 |
Ca2Rh (mp-1063314) | 0.0000 | 0.036 | 2 |
PuO2 (mp-906948) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Co Si |
Final Energy/Atom-6.4551 eV |
Corrected Energy-19.3652 eV
-19.3652 eV = -19.3652 eV (uncorrected energy)
|
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)