Final Magnetic Moment0.001 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-0.557 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. |
Density8.17 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 |
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] |
---|---|---|---|---|
C (mp-66) | <1 1 0> | <1 1 0> | 0.000 | 198.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.001 | 243.6 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.007 | 198.9 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.010 | 187.6 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.010 | 234.4 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.015 | 132.6 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.022 | 162.4 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.027 | 243.6 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.032 | 281.3 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.035 | 81.2 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.053 | 198.9 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.055 | 243.6 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.055 | 281.3 |
CaF2 (mp-2741) | <1 1 1> | <1 1 0> | 0.059 | 265.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.062 | 265.2 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.072 | 198.9 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.087 | 328.2 |
GaP (mp-2490) | <1 1 1> | <1 1 0> | 0.087 | 265.2 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.094 | 328.2 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.095 | 265.2 |
NaCl (mp-22862) | <1 1 1> | <1 0 0> | 0.104 | 281.3 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 0.131 | 265.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.153 | 234.4 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.157 | 81.2 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.157 | 331.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 0.158 | 234.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.158 | 198.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 0.173 | 331.6 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 1> | 0.179 | 162.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.211 | 187.6 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.218 | 234.4 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.224 | 265.2 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.237 | 187.6 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.239 | 187.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.244 | 234.4 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.255 | 234.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.260 | 331.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 0.278 | 281.3 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.311 | 93.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.319 | 265.2 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 1> | 0.320 | 162.4 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.320 | 265.2 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.323 | 328.2 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 1> | 0.335 | 162.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.338 | 331.6 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.338 | 198.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 0.339 | 281.3 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 0.343 | 198.9 |
Si (mp-149) | <1 1 1> | <1 1 0> | 0.345 | 265.2 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.350 | 187.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
106 | 86 | 86 | 0 | 0 | 0 |
86 | 106 | 86 | 0 | 0 | 0 |
86 | 86 | 106 | 0 | 0 | 0 |
0 | 0 | 0 | 47 | 0 | 0 |
0 | 0 | 0 | 0 | 47 | 0 |
0 | 0 | 0 | 0 | 0 | 47 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
34.2 | -15.3 | -15.3 | 0 | 0 | 0 |
-15.3 | 34.2 | -15.3 | 0 | 0 | 0 |
-15.3 | -15.3 | 34.2 | 0 | 0 | 0 |
0 | 0 | 0 | 21.2 | 0 | 0 |
0 | 0 | 0 | 0 | 21.2 | 0 |
0 | 0 | 0 | 0 | 0 | 21.2 |
Shear Modulus GV32 GPa |
Bulk Modulus KV93 GPa |
Shear Modulus GR19 GPa |
Bulk Modulus KR93 GPa |
Shear Modulus GVRH26 GPa |
Bulk Modulus KVRH93 GPa |
Elastic Anisotropy3.47 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf2ReRh (mp-977407) | 0.0000 | 0.000 | 3 |
AlFeRh2 (mp-861953) | 0.0000 | 0.000 | 3 |
Yb2PdPt (mp-864786) | 0.0000 | 0.000 | 3 |
LuSnRh2 (mp-865378) | 0.0000 | 0.000 | 3 |
VZnRu2 (mp-865486) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.058 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
TmO3 (mp-979074) | 0.0000 | 0.559 | 2 |
SnBi3 (mp-978882) | 0.0000 | 0.107 | 2 |
SnAs3 (mp-978881) | 0.0000 | 0.392 | 2 |
V3Ru (mp-865382) | 0.0000 | 0.000 | 2 |
SmH3 (mp-867857) | 0.0000 | 0.048 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.446 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.139 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Ag Au |
Final Energy/Atom-5.2496 eV |
Corrected Energy-20.9984 eV
-20.9984 eV = -20.9984 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)