Final Magnetic Moment0.003 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-1.159 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. |
Density5.83 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 Classificationtrivial*
|
SubclassificationLCEBR†
|
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.000 | 309.0 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.000 | 66.9 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.000 | 54.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.000 | 38.6 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.001 | 267.6 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.001 | 66.9 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.001 | 54.6 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.001 | 38.6 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.006 | 66.9 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.006 | 66.9 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.008 | 154.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.008 | 309.0 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 0.009 | 66.9 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.010 | 54.6 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.011 | 38.6 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.024 | 200.7 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.030 | 163.9 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.032 | 54.6 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.034 | 200.7 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.036 | 200.7 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.037 | 38.6 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.038 | 66.9 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.038 | 309.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.038 | 309.0 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.039 | 54.6 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.040 | 218.5 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 0.043 | 273.1 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.045 | 267.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.047 | 218.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.047 | 347.6 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.049 | 66.9 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.050 | 309.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.053 | 154.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.054 | 193.1 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.061 | 163.9 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.061 | 66.9 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.061 | 309.0 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.064 | 54.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.070 | 270.4 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.073 | 38.6 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.075 | 66.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.079 | 54.6 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.079 | 115.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.090 | 38.6 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.092 | 309.0 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.098 | 347.6 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.112 | 193.1 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.119 | 267.6 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.121 | 347.6 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.124 | 218.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
124 | 7 | 7 | 0 | 0 | 0 |
7 | 124 | 7 | 0 | 0 | 0 |
7 | 7 | 124 | 0 | 0 | 0 |
0 | 0 | 0 | 18 | 0 | 0 |
0 | 0 | 0 | 0 | 18 | 0 |
0 | 0 | 0 | 0 | 0 | 18 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.1 | -0.4 | -0.4 | 0 | 0 | 0 |
-0.4 | 8.1 | -0.4 | 0 | 0 | 0 |
-0.4 | -0.4 | 8.1 | 0 | 0 | 0 |
0 | 0 | 0 | 56.2 | 0 | 0 |
0 | 0 | 0 | 0 | 56.2 | 0 |
0 | 0 | 0 | 0 | 0 | 56.2 |
Shear Modulus GV34 GPa |
Bulk Modulus KV46 GPa |
Shear Modulus GR25 GPa |
Bulk Modulus KR46 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH46 GPa |
Elastic Anisotropy1.92 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4SO3 (mp-1079788) | 0.0000 | 0.200 | 3 |
BaSr3O4 (mp-984729) | 0.0000 | 0.044 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.037 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
ThP (mp-931) | 0.0000 | 0.000 | 2 |
ScSb (mp-549) | 0.0000 | 0.000 | 2 |
LuTe (mp-1254) | 0.0000 | 0.042 | 2 |
SnSe (mp-2693) | 0.0000 | 0.003 | 2 |
BeSe (mp-11335) | 0.0000 | 0.545 | 2 |
As (mp-10) | 0.0000 | 0.112 | 1 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.400 | 1 |
C (mp-998866) | 0.0000 | 2.755 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Sb |
Final Energy/Atom-6.4569 eV |
Corrected Energy-12.9137 eV
-12.9137 eV = -12.9137 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)