material

AlAs

ID:

mp-2172

DOI:

10.17188/1197136


Tags: Aluminium arsenide

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
-0.484 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
3.59 g/cm3

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

Decomposes To
Stable
Band Gap
1.502 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]
Ni (mp-23) <1 1 0> <1 1 0> 0.002 139.5
CdTe (mp-406) <1 1 0> <1 1 0> 0.004 186.0
CdTe (mp-406) <1 1 1> <1 1 1> 0.004 227.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.005 32.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.006 46.5
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.006 56.9
InSb (mp-20012) <1 1 0> <1 1 0> 0.009 186.0
InSb (mp-20012) <1 1 1> <1 1 1> 0.009 227.8
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.010 227.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.013 164.4
AlN (mp-661) <0 0 1> <1 1 1> 0.015 227.8
Cu (mp-30) <1 0 0> <1 0 0> 0.017 65.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.019 32.9
GaAs (mp-2534) <1 1 0> <1 1 0> 0.021 46.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.021 230.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.021 230.1
GaAs (mp-2534) <1 1 1> <1 1 1> 0.021 56.9
AlN (mp-661) <1 0 1> <1 0 0> 0.022 197.3
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.026 263.0
LiF (mp-1138) <1 1 1> <1 0 0> 0.030 230.1
Al (mp-134) <1 0 0> <1 0 0> 0.033 32.9
Al (mp-134) <1 1 0> <1 1 0> 0.036 46.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.037 164.4
BN (mp-984) <0 0 1> <1 1 1> 0.041 170.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.042 131.5
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.047 325.5
Ge (mp-32) <1 0 0> <1 0 0> 0.060 32.9
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.063 186.0
Ge (mp-32) <1 1 0> <1 1 0> 0.065 46.5
Ge (mp-32) <1 1 1> <1 1 1> 0.066 56.9
MgO (mp-1265) <1 1 0> <1 1 0> 0.067 279.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.077 32.9
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.080 227.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.084 46.5
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.086 230.1
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.091 46.5
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.097 93.0
SiC (mp-11714) <0 0 1> <1 1 0> 0.098 232.5
SiC (mp-7631) <0 0 1> <1 1 0> 0.099 232.5
AlN (mp-661) <1 0 0> <1 1 1> 0.107 284.7
CdS (mp-672) <1 1 1> <1 0 0> 0.118 263.0
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.118 139.5
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.119 139.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.120 32.9
C (mp-48) <0 0 1> <1 1 0> 0.120 186.0
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.121 230.1
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.123 263.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.123 32.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.129 46.5
C (mp-48) <1 0 1> <1 0 0> 0.131 263.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
105 52 52 0 0 0
52 105 52 0 0 0
52 52 105 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)
14.2 -4.7 -4.7 0 0 0
-4.7 14.2 -4.7 0 0 0
-4.7 -4.7 14.2 0 0 0
0 0 0 19.6 0 0
0 0 0 0 19.6 0
0 0 0 0 0 19.6
Shear Modulus GV
41 GPa
Bulk Modulus KV
70 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
70 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
70 GPa
Elastic Anisotropy
0.54
Poisson's Ratio
0.26

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.07633 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07633 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.07633
Piezoelectric Modulus ‖eijmax
0.04407 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: Al As
Final Energy/Atom
-4.6870 eV
Corrected Energy
-9.3740 eV
-9.3740 eV = -9.3740 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 606011
  • 659140
  • 67784
  • 606008
  • 606009
  • 606010
  • 656315

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)