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-0.350 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. |
Density5.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.184 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] |
---|---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.000 | 229.1 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.002 | 187.0 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.002 | 229.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.004 | 33.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.004 | 46.8 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.004 | 57.3 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.006 | 187.0 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.006 | 229.1 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.010 | 33.1 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.011 | 46.8 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.011 | 57.3 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.012 | 280.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.017 | 229.1 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.024 | 231.5 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 0.027 | 231.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.031 | 93.5 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.032 | 140.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.039 | 33.1 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.041 | 231.5 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.041 | 231.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.042 | 46.8 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.044 | 140.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.045 | 229.1 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.048 | 66.1 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.050 | 171.8 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.051 | 93.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.057 | 165.3 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 0.057 | 264.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.062 | 165.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.063 | 140.3 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.065 | 66.1 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.067 | 280.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.069 | 198.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.080 | 264.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.092 | 33.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.098 | 165.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.099 | 46.8 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.100 | 327.3 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.101 | 93.5 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.105 | 132.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.108 | 264.5 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.115 | 187.0 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.117 | 165.3 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.118 | 233.8 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.121 | 233.8 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.130 | 46.8 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.133 | 229.1 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.134 | 330.6 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 0.149 | 327.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.152 | 264.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
99 | 41 | 41 | 0 | 0 | 0 |
41 | 99 | 41 | 0 | 0 | 0 |
41 | 41 | 99 | 0 | 0 | 0 |
0 | 0 | 0 | 51 | 0 | 0 |
0 | 0 | 0 | 0 | 51 | 0 |
0 | 0 | 0 | 0 | 0 | 51 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.3 | -3.9 | -3.9 | 0 | 0 | 0 |
-3.9 | 13.3 | -3.9 | 0 | 0 | 0 |
-3.9 | -3.9 | 13.3 | 0 | 0 | 0 |
0 | 0 | 0 | 19.4 | 0 | 0 |
0 | 0 | 0 | 0 | 19.4 | 0 |
0 | 0 | 0 | 0 | 0 | 19.4 |
Shear Modulus GV42 GPa |
Bulk Modulus KV61 GPa |
Shear Modulus GR39 GPa |
Bulk Modulus KR61 GPa |
Shear Modulus GVRH41 GPa |
Bulk Modulus KVRH61 GPa |
Elastic Anisotropy0.41 |
Poisson's Ratio0.23 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.29716 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.29716 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.29716 |
Piezoelectric Modulus ‖eij‖max0.29716 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
14.84 | 0.00 | 0.00 |
0.00 | 14.84 | 0.00 |
0.00 | 0.00 | 14.84 |
Dielectric Tensor εij (total) |
||
---|---|---|
17.04 | 0.00 | 0.00 |
0.00 | 17.04 | 0.00 |
0.00 | 0.00 | 17.04 |
Polycrystalline dielectric constant
εpoly∞
14.84
|
Polycrystalline dielectric constant
εpoly
17.04
|
Refractive Index n3.85 |
Potentially ferroelectric?Unknown |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -4.194 | 23.799 | 3.354 | 6.931 | |||
pack_evans_james | -4.194 | 23.800 | 0.371 | 3.646 | |||
vinet | -4.195 | 23.781 | 3.422 | 5.595 | |||
tait | -4.195 | 23.781 | 0.376 | 5.799 | |||
birch_euler | -4.195 | 23.795 | 0.421 | 0.664 | |||
pourier_tarantola | -4.196 | 23.773 | 0.065 | 2.713 | |||
birch_lagrange | -4.201 | 23.787 | 0.244 | 6.311 | |||
murnaghan | -4.193 | 23.827 | 0.362 | 3.497 |
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 |
BeS (mp-422) | 0.0000 | 0.000 | 2 |
BN (mp-1639) | 0.0000 | 0.077 | 2 |
ZnSe (mp-1190) | 0.0000 | 0.000 | 2 |
HgTe (mp-2730) | 0.0000 | 0.000 | 2 |
MnS (mp-1783) | 0.0000 | 0.081 | 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 GaAs.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d As |
Final Energy/Atom-4.1934 eV |
Corrected Energy-8.3868 eV
Uncorrected energy = -8.3868 eV
Corrected energy = -8.3868 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)