material

GaAs

ID:

mp-2534

DOI:

10.17188/1200591


Tags: Gallium arsenide Gallium arsenic Gallium arsenide - ZnS-type

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.350 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
5.05 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.189 eV

In 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.

Space Group

Hermann Mauguin
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
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
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
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 GV
42 GPa
Bulk Modulus KV
61 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
61 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
61 GPa
Elastic Anisotropy
0.41
Poisson's Ratio
0.23

Piezoelectricity

Reference for tensor and properties: Methodology
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 ‖eijmax
0.17157 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Ga_d As
Final Energy/Atom
-4.1949 eV
Corrected Energy
-8.3898 eV
-8.3898 eV = -8.3898 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43424
  • 107946
  • 656314
  • 657341
  • 600516
  • 41674
  • 53964
  • 167764
  • 43359
  • 610533
  • 610534
  • 610535
  • 610536
  • 610537
  • 610538
  • 610539
  • 610540
  • 610541
  • 610543
  • 610545
  • 610546
  • 610547
  • 67786
  • 41981

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)