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 OrderingNon-magnetic |
Formation Energy / Atom-0.059 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.520 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. |
Density11.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTaC |
Band Gap0.052 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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
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] |
---|---|---|---|---|
ZrO2 (mp-2858) | <1 0 -1> | <1 1 1> | 0.000 | 324.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.000 | 283.9 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.000 | 198.7 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.002 | 121.7 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.002 | 298.0 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.003 | 283.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.007 | 210.7 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.015 | 132.4 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.022 | 99.3 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.034 | 117.1 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.044 | 280.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.046 | 210.7 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.049 | 210.7 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.056 | 162.2 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.063 | 280.9 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.064 | 162.2 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 0.069 | 264.9 |
WS2 (mp-224) | <1 0 1> | <1 1 0> | 0.071 | 231.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.073 | 210.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.076 | 264.9 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.092 | 99.3 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.092 | 121.7 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 0.096 | 283.9 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.110 | 117.1 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.121 | 99.3 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.127 | 264.9 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 1> | 0.133 | 283.9 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | 0.143 | 132.4 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 0.143 | 132.4 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.150 | 162.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.152 | 280.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.155 | 210.7 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.164 | 280.9 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.173 | 132.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 0.190 | 298.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.202 | 121.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.204 | 210.7 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.205 | 162.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.214 | 162.2 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.224 | 99.3 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.225 | 121.7 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.248 | 351.2 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.257 | 298.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.260 | 351.2 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 0.263 | 231.8 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 0.289 | 187.3 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.303 | 187.3 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 0.316 | 264.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 0.341 | 264.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.342 | 117.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
325 | 175 | 175 | 0 | 0 | 0 |
175 | 325 | 175 | 0 | 0 | 0 |
175 | 175 | 325 | 0 | 0 | 0 |
0 | 0 | 0 | 86 | 0 | 0 |
0 | 0 | 0 | 0 | 86 | 0 |
0 | 0 | 0 | 0 | 0 | 86 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.9 | -1.7 | -1.7 | 0 | 0 | 0 |
-1.7 | 4.9 | -1.7 | 0 | 0 | 0 |
-1.7 | -1.7 | 4.9 | 0 | 0 | 0 |
0 | 0 | 0 | 11.7 | 0 | 0 |
0 | 0 | 0 | 0 | 11.7 | 0 |
0 | 0 | 0 | 0 | 0 | 11.7 |
Shear Modulus GV81 GPa |
Bulk Modulus KV225 GPa |
Shear Modulus GR81 GPa |
Bulk Modulus KR225 GPa |
Shear Modulus GVRH81 GPa |
Bulk Modulus KVRH225 GPa |
Elastic Anisotropy0.02 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CoSi(CuS2)2 (mp-11769) | 0.0805 | 0.074 | 4 |
MnAg2GeTe4 (mp-1025568) | 0.1211 | 0.007 | 4 |
FeSi(CuSe2)2 (mp-1025510) | 0.0826 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.0166 | 0.041 | 4 |
CoCu2GeS4 (mp-6498) | 0.0349 | 0.061 | 4 |
RhN (mp-1009734) | 0.0000 | 0.316 | 2 |
BSb (mp-997618) | 0.0000 | 0.368 | 2 |
GaBi (mp-1018126) | 0.0000 | 0.016 | 2 |
TlSb (mp-1002219) | 0.0000 | 0.134 | 2 |
ScP (mp-1009746) | 0.0000 | 0.531 | 2 |
AlCuSe2 (mvc-16085) | 0.0155 | 0.000 | 3 |
CdSnSb2 (mp-10063) | 0.0155 | 0.000 | 3 |
AlCuSe2 (mp-8016) | 0.0154 | 0.000 | 3 |
ZnGeAs2 (mp-4008) | 0.0114 | 0.000 | 3 |
GaCuS2 (mp-5238) | 0.0123 | 0.000 | 3 |
Ge (mp-32) | 0.0000 | 0.000 | 1 |
C (mp-66) | 0.0000 | 0.136 | 1 |
Si (mp-149) | 0.0000 | 0.000 | 1 |
Sn (mp-117) | 0.0000 | 0.000 | 1 |
Se (mp-12771) | 0.0000 | 0.509 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points60 |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv C |
Final Energy/Atom-10.5989 eV |
Corrected Energy-21.1978 eV
-21.1978 eV = -21.1978 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)