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-0.338 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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 ToGaAs |
Band Gap0.192 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
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] |
---|---|---|---|---|
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.000 | 99.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.002 | 270.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.005 | 227.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.006 | 170.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.006 | 185.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.007 | 56.9 |
NdGaO3 (mp-3196) | <1 1 0> | <1 1 1> | 0.008 | 245.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.008 | 227.7 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 0.010 | 244.7 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.010 | 227.7 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 0.013 | 234.5 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.017 | 270.4 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.018 | 99.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.020 | 185.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.022 | 56.9 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.023 | 270.4 |
Ni (mp-23) | <1 0 0> | <1 1 1> | 0.025 | 49.0 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.026 | 189.5 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.028 | 185.0 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.030 | 324.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 0.030 | 245.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.032 | 170.8 |
CaF2 (mp-2741) | <1 0 0> | <1 1 1> | 0.035 | 245.0 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 0.041 | 196.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.041 | 135.4 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.045 | 270.4 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 1> | 0.046 | 275.3 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.048 | 187.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.050 | 81.2 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.052 | 162.5 |
CsI (mp-614603) | <1 0 0> | <1 1 1> | 0.053 | 245.0 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.056 | 187.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.064 | 81.2 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.064 | 56.9 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 1> | 0.065 | 275.3 |
GaP (mp-2490) | <1 0 0> | <1 1 1> | 0.066 | 245.0 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.067 | 270.4 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.070 | 243.7 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 0.072 | 244.7 |
PbSe (mp-2201) | <1 0 0> | <1 1 1> | 0.076 | 196.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.077 | 270.4 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.077 | 243.7 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.086 | 185.0 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.089 | 162.5 |
MgF2 (mp-1249) | <1 0 1> | <1 0 1> | 0.091 | 183.5 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 0.093 | 327.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.096 | 185.0 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 0.100 | 327.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.100 | 185.0 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 1> | 0.101 | 305.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
118 | 35 | 24 | 0 | 0 | 0 |
35 | 118 | 24 | 0 | 0 | 0 |
24 | 24 | 138 | 0 | 0 | 0 |
0 | 0 | 0 | 33 | 0 | 0 |
0 | 0 | 0 | 0 | 33 | 0 |
0 | 0 | 0 | 0 | 0 | 41 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.5 | -2.6 | -1.2 | 0 | 0 | 0 |
-2.6 | 9.5 | -1.2 | 0 | 0 | 0 |
-1.2 | -1.2 | 7.6 | 0 | 0 | 0 |
0 | 0 | 0 | 30.5 | 0 | 0 |
0 | 0 | 0 | 0 | 30.5 | 0 |
0 | 0 | 0 | 0 | 0 | 24.2 |
Shear Modulus GV41 GPa |
Bulk Modulus KV60 GPa |
Shear Modulus GR39 GPa |
Bulk Modulus KR60 GPa |
Shear Modulus GVRH40 GPa |
Bulk Modulus KVRH60 GPa |
Elastic Anisotropy0.20 |
Poisson's Ratio0.23 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.44097 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.44098 | 0.00000 | 0.00000 |
0.06766 | 0.06766 | -0.50648 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.51544 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
89.58 | 0.00 | 0.00 |
0.00 | 89.58 | 0.00 |
0.00 | 0.00 | 28.09 |
Dielectric Tensor εij (total) |
||
---|---|---|
91.34 | 0.00 | 0.00 |
0.00 | 91.34 | 0.00 |
0.00 | 0.00 | 30.82 |
Polycrystalline dielectric constant
εpoly∞
69.08
|
Polycrystalline dielectric constant
εpoly
71.17
|
Refractive Index n8.31 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BeSiN2 (mp-7913) | 0.0696 | 0.000 | 3 |
LiInSe2 (mp-20310) | 0.0998 | 0.001 | 3 |
ZnSnN2 (mp-1029469) | 0.0760 | 0.000 | 3 |
Zn2SbN3 (mp-1029334) | 0.1466 | 0.006 | 3 |
Cu3AsS4 (mp-3345) | 0.1660 | 0.000 | 3 |
CoCu2SiS4 (mp-556830) | 0.2877 | 0.065 | 4 |
Li2ZnSnS4 (mp-555186) | 0.1848 | 0.000 | 4 |
ZnCu2GeS4 (mp-6408) | 0.2814 | 0.000 | 4 |
CoCu2SiS4 (mp-11769) | 0.2839 | 0.065 | 4 |
ZnCu2SiTe4 (mp-1078498) | 0.2889 | 0.000 | 4 |
ZnSe (mp-380) | 0.0070 | 0.005 | 2 |
GaP (mp-8882) | 0.0050 | 0.011 | 2 |
CuI (mp-569346) | 0.0036 | 0.009 | 2 |
ZnTe (mp-8884) | 0.0072 | 0.005 | 2 |
SiGe (mp-978534) | 0.0047 | 0.041 | 2 |
Ge (mp-1007760) | 0.0040 | 0.022 | 1 |
Si (mp-165) | 0.0109 | 0.013 | 1 |
C (mp-611426) | 0.2098 | 0.146 | 1 |
C (mp-47) | 0.0222 | 0.162 | 1 |
Ge (mp-1091415) | 0.2249 | 0.014 | 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-4.1813 eV |
Corrected Energy-16.7253 eV
-16.7253 eV = -16.7253 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)