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-0.157 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. |
Density5.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.365 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 ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|---|
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.001 | 67.0 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.002 | 67.0 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.002 | 309.4 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.002 | 154.7 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.002 | 38.7 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.002 | 54.7 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.002 | 67.0 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.003 | 38.7 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.003 | 54.7 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 0.003 | 67.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.010 | 309.4 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.013 | 201.0 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.019 | 218.8 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.019 | 201.0 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.022 | 201.0 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.023 | 309.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.024 | 270.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.024 | 154.7 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.024 | 193.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.026 | 218.8 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.026 | 268.0 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.027 | 116.0 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.032 | 38.7 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.033 | 164.1 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.034 | 164.1 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.035 | 309.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.035 | 309.4 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.035 | 54.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.040 | 348.1 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.041 | 201.0 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.041 | 54.7 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.042 | 67.0 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 0.045 | 273.5 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.048 | 348.1 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.053 | 67.0 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.055 | 309.4 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.059 | 38.7 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.061 | 348.1 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.063 | 54.7 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.064 | 67.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.071 | 38.7 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.071 | 309.4 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.073 | 154.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.076 | 54.7 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.078 | 67.0 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.078 | 218.8 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.080 | 268.0 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.084 | 193.4 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.108 | 273.5 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.108 | 193.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
74 | 30 | 30 | 0 | 0 | 0 |
30 | 74 | 30 | 0 | 0 | 0 |
30 | 30 | 74 | 0 | 0 | 0 |
0 | 0 | 0 | 37 | 0 | 0 |
0 | 0 | 0 | 0 | 37 | 0 |
0 | 0 | 0 | 0 | 0 | 37 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.8 | -5.2 | -5.2 | 0 | 0 | 0 |
-5.2 | 17.8 | -5.2 | 0 | 0 | 0 |
-5.2 | -5.2 | 17.8 | 0 | 0 | 0 |
0 | 0 | 0 | 27 | 0 | 0 |
0 | 0 | 0 | 0 | 27 | 0 |
0 | 0 | 0 | 0 | 0 | 27 |
Shear Modulus GV31 GPa |
Bulk Modulus KV45 GPa |
Shear Modulus GR29 GPa |
Bulk Modulus KR45 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH45 GPa |
Elastic Anisotropy0.34 |
Poisson's Ratio0.23 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.16330 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.16330 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.16330 |
Piezoelectric Modulus ‖eij‖max0.16330 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
24.08 | 0.00 | 0.00 |
0.00 | 24.08 | 0.00 |
0.00 | 0.00 | 24.08 |
Dielectric Tensor εij (total) |
||
---|---|---|
25.51 | 0.00 | 0.00 |
0.00 | 25.51 | 0.00 |
0.00 | 0.00 | 25.51 |
Polycrystalline dielectric constant
εpoly∞
24.08
|
Polycrystalline dielectric constant
εpoly
25.51
|
Refractive Index n4.91 |
Potentially ferroelectric?Unknown |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -3.741 | 30.067 | 2.482 | 7.235 | |||
pack_evans_james | -3.741 | 30.069 | 0.275 | 3.748 | |||
vinet | -3.742 | 30.044 | 2.535 | 5.752 | |||
tait | -3.742 | 30.045 | 0.278 | 5.903 | |||
birch_euler | -3.742 | 30.061 | 0.312 | 0.769 | |||
pourier_tarantola | -3.743 | 30.034 | 0.048 | 2.809 | |||
birch_lagrange | -3.748 | 30.056 | 0.181 | 6.372 | |||
murnaghan | -3.740 | 30.104 | 0.268 | 3.596 |
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 |
TiB (mp-10143) | 0.0000 | 1.553 | 2 |
SiP (mp-8097) | 0.0000 | 0.366 | 2 |
AgO (mp-8222) | 0.0000 | 0.307 | 2 |
MgS (mp-13032) | 0.0000 | 0.016 | 2 |
CuBr (mp-22913) | 0.0000 | 0.000 | 2 |
Si (mp-149) | 0.0000 | 0.000 | 1 |
Sn (mp-117) | 0.0000 | 0.000 | 1 |
C (mp-66) | 0.0000 | 0.136 | 1 |
Ge (mp-32) | 0.0000 | 0.000 | 1 |
Se (mp-12771) | 0.0000 | 0.514 | 1 |
Explore more synthesis descriptions for materials of composition GaSb.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d Sb |
Final Energy/Atom-3.7351 eV |
Corrected Energy-7.6622 eV
Uncorrected energy = -7.4702 eV
Composition-based energy adjustment (-0.192 eV/atom x 1.0 atoms) = -0.1920 eV
Corrected energy = -7.6622 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)