material

AlAs

ID:

mp-8881

DOI:

10.17188/1312804


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
-0.478 eV

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

Energy Above Hull / Atom
0.006 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
AlAs
Band Gap
1.687 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
InP (mp-20351) <1 1 1> <0 0 1> 0.000 184.3
GaN (mp-804) <0 0 1> <0 0 1> 0.000 170.1
CdS (mp-672) <0 0 1> <0 0 1> 0.002 184.3
Ag (mp-124) <1 1 1> <0 0 1> 0.002 269.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.004 269.3
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.006 184.3
BN (mp-984) <0 0 1> <0 0 1> 0.008 170.1
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.009 226.8
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.009 322.8
SiC (mp-8062) <1 1 1> <0 0 1> 0.013 99.2
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.013 242.1
Te2W (mp-22693) <0 1 1> <1 1 0> 0.013 233.0
GaSb (mp-1156) <1 1 1> <0 0 1> 0.015 269.3
CdTe (mp-406) <1 1 0> <1 1 0> 0.016 186.4
InSb (mp-20012) <1 1 0> <1 1 0> 0.017 186.4
GaN (mp-804) <1 0 0> <1 0 0> 0.018 134.5
AlN (mp-661) <1 1 0> <1 0 1> 0.024 243.2
CaF2 (mp-2741) <1 0 0> <1 1 1> 0.024 243.5
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.025 188.3
NdGaO3 (mp-3196) <1 1 1> <1 0 1> 0.027 273.6
NdGaO3 (mp-3196) <1 1 0> <1 1 1> 0.029 243.5
CdTe (mp-406) <1 1 1> <0 0 1> 0.029 226.8
CdSe (mp-2691) <1 1 1> <0 0 1> 0.030 269.3
GaP (mp-2490) <1 0 0> <1 1 1> 0.032 243.5
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.034 56.7
PbSe (mp-2201) <1 0 0> <1 1 1> 0.036 194.8
InSb (mp-20012) <1 1 1> <0 0 1> 0.041 226.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.052 184.3
GaSb (mp-1156) <1 0 0> <1 1 1> 0.053 194.8
Cu (mp-30) <1 1 1> <0 0 1> 0.055 269.3
C (mp-48) <0 0 1> <0 0 1> 0.057 99.2
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.058 273.6
AlN (mp-661) <1 0 1> <1 0 1> 0.058 212.8
GaAs (mp-2534) <1 1 1> <0 0 1> 0.064 56.7
NaCl (mp-22862) <1 1 1> <0 0 1> 0.066 56.7
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.069 215.2
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.069 212.8
Mg (mp-153) <1 0 0> <1 0 0> 0.071 134.5
CdSe (mp-2691) <1 0 0> <1 1 1> 0.072 194.8
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.079 127.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.085 161.4
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.088 184.3
TiO2 (mp-390) <1 1 1> <0 0 1> 0.089 326.0
SiC (mp-11714) <1 0 1> <1 0 0> 0.090 161.4
TePb (mp-19717) <1 1 1> <0 0 1> 0.091 226.8
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.093 85.0
Ni (mp-23) <1 0 0> <1 1 1> 0.098 48.7
C (mp-48) <1 0 0> <1 0 1> 0.099 212.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.100 80.7
SiC (mp-7631) <1 1 0> <1 0 1> 0.100 243.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
125 44 32 0 0 0
44 125 32 0 0 0
32 32 143 0 0 0
0 0 0 32 0 0
0 0 0 0 32 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
9.4 -2.9 -1.4 0 0 0
-2.9 9.4 -1.4 0 0 0
-1.4 -1.4 7.6 0 0 0
0 0 0 31.5 0 0
0 0 0 0 31.5 0
0 0 0 0 0 24.6
Shear Modulus GV
40 GPa
Bulk Modulus KV
67 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
67 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
67 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.26

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.01257 0.00000
0.00000 0.00000 0.00000 -0.01257 0.00000 0.00000
-0.01457 -0.01457 -0.01928 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.01928 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
9.39 -0.00 0.00
-0.00 9.39 -0.00
-0.00 0.00 9.72
Dielectric Tensor εij (total)
11.32 -0.00 -0.01
-0.00 11.32 0.01
-0.01 0.01 12.02
Polycrystalline dielectric constant εpoly
(electronic contribution)
9.50
Polycrystalline dielectric constant εpoly
(total)
11.55
Refractive Index n
3.08
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Al As
Final Energy/Atom
-4.6808 eV
Corrected Energy
-18.7230 eV
-18.7230 eV = -18.7230 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 67771

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)