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 OrderingNM |
Formation Energy / Atom-0.204 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density3.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiC |
Band Gap1.594 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 |
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] |
---|---|---|---|---|
C (mp-66) | <1 1 0> | <1 1 0> | 0.000 | 54.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.001 | 172.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.001 | 244.1 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.001 | 33.2 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.003 | 33.2 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.007 | 172.6 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.007 | 38.4 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.007 | 54.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.013 | 38.4 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.014 | 249.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.014 | 54.3 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.015 | 298.4 |
CaCO3 (mp-3953) | <1 1 1> | <1 0 0> | 0.028 | 153.4 |
CaCO3 (mp-3953) | <1 0 1> | <1 1 0> | 0.032 | 271.3 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.032 | 38.4 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 0.034 | 189.9 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.036 | 54.3 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 0.042 | 189.9 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 0.046 | 95.9 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.056 | 38.4 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.061 | 153.4 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.061 | 134.3 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.063 | 54.3 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 1> | 0.063 | 199.3 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.070 | 249.3 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.076 | 298.4 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.085 | 153.4 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.088 | 33.2 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 1> | 0.092 | 232.6 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.096 | 38.4 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.107 | 189.9 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.107 | 54.3 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.107 | 232.6 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.121 | 153.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.134 | 162.8 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.134 | 81.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 0.146 | 287.7 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 0.151 | 326.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.156 | 244.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.164 | 153.4 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.180 | 244.1 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.181 | 57.5 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.185 | 153.4 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.190 | 172.6 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.195 | 217.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.195 | 153.4 |
GaTe (mp-542812) | <1 0 0> | <1 1 1> | 0.201 | 132.9 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 0.202 | 166.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.206 | 211.0 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.213 | 232.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
382 | 126 | 126 | 0 | 0 | 0 |
126 | 382 | 126 | 0 | 0 | 0 |
126 | 126 | 382 | 0 | 0 | 0 |
0 | 0 | 0 | 241 | 0 | 0 |
0 | 0 | 0 | 0 | 241 | 0 |
0 | 0 | 0 | 0 | 0 | 241 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.1 | -0.8 | -0.8 | 0 | 0 | 0 |
-0.8 | 3.1 | -0.8 | 0 | 0 | 0 |
-0.8 | -0.8 | 3.1 | 0 | 0 | 0 |
0 | 0 | 0 | 4.2 | 0 | 0 |
0 | 0 | 0 | 0 | 4.2 | 0 |
0 | 0 | 0 | 0 | 0 | 4.2 |
Shear Modulus GV196 GPa |
Bulk Modulus KV211 GPa |
Shear Modulus GR178 GPa |
Bulk Modulus KR211 GPa |
Shear Modulus GVRH187 GPa |
Bulk Modulus KVRH211 GPa |
Elastic Anisotropy0.49 |
Poisson's Ratio0.16 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.14514 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.14514 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.14514 |
Piezoelectric Modulus ‖eij‖max0.14514 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
7.00 | 0.00 | 0.00 |
0.00 | 7.00 | 0.00 |
0.00 | 0.00 | 7.00 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.34 | 0.00 | 0.00 |
0.00 | 10.34 | 0.00 |
0.00 | 0.00 | 10.34 |
Polycrystalline dielectric constant
εpoly∞
7.00
|
Polycrystalline dielectric constant
εpoly
10.34
|
Refractive Index n2.65 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn3CrS4 (mp-1080726) | 0.0175 | 0.324 | 3 |
Zn3CrSe4 (mp-1095028) | 0.0124 | 0.123 | 3 |
Zn3CrTe4 (mp-1087545) | 0.0105 | 0.115 | 3 |
CdSnSb2 (mp-10063) | 0.0250 | 0.000 | 3 |
GaCuS2 (mp-5238) | 0.0192 | 0.000 | 3 |
FeCu2GeS4 (mp-917359) | 0.0383 | 0.185 | 4 |
CoCu2GeS4 (mp-6498) | 0.0382 | 0.055 | 4 |
CoCu2GeS4 (mp-560428) | 0.0476 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.0260 | 0.185 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0871 | 0.035 | 4 |
GeP (mp-8373) | 0.0000 | 0.263 | 2 |
ZnS (mp-10695) | 0.0000 | 0.000 | 2 |
InSb (mp-20012) | 0.0000 | 0.000 | 2 |
SnS (mp-10013) | 0.0000 | 0.278 | 2 |
CuCl (mp-22914) | 0.0000 | 0.002 | 2 |
O2 (mp-1057818) | 0.0000 | 1.882 | 1 |
Si (mp-149) | 0.0000 | 0.000 | 1 |
Sn (mp-117) | 0.0000 | 0.000 | 1 |
C (mp-66) | 0.0000 | 0.136 | 1 |
Se (mp-12771) | 0.0000 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si C |
Final Energy/Atom-7.5296 eV |
Corrected Energy-15.0591 eV
Uncorrected energy = -15.0591 eV
Corrected energy = -15.0591 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)