material

AlAs

ID:

mp-11209

DOI:

10.17188/1187636


Tags: High pressure experimental phase Aluminium arsenide - HP

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
Non-magnetic
Formation Energy / Atom
-0.237 eV

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

Energy Above Hull / Atom
0.247 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
4.55 g/cm3

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

Decomposes To
AlAs
Band Gap
0.000 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
InAs (mp-20305) <1 1 1> <0 0 1> 0.000 198.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.001 198.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.003 86.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.015 86.8
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.016 226.9
MgO (mp-1265) <1 1 1> <1 0 0> 0.021 249.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.026 37.2
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.028 86.8
TiO2 (mp-390) <1 0 1> <1 0 0> 0.029 158.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.034 198.5
C (mp-48) <0 0 1> <0 0 1> 0.040 37.2
LiF (mp-1138) <1 1 0> <1 1 1> 0.040 164.9
Mg (mp-153) <1 1 0> <1 0 1> 0.041 258.6
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.044 157.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.053 181.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.055 235.7
CdSe (mp-2691) <1 1 1> <0 0 1> 0.060 198.5
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.069 39.3
C (mp-66) <1 1 0> <1 0 1> 0.075 181.0
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.078 157.2
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.080 336.2
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.085 90.8
GaSb (mp-1156) <1 1 1> <0 0 1> 0.086 198.5
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.089 310.2
Ni (mp-23) <1 0 0> <1 1 0> 0.090 235.8
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.094 232.8
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.094 186.1
AlN (mp-661) <0 0 1> <0 0 1> 0.095 111.7
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.097 340.4
SiC (mp-8062) <1 1 1> <0 0 1> 0.100 235.7
CdS (mp-672) <1 0 0> <1 0 1> 0.103 232.8
GaAs (mp-2534) <1 1 0> <0 0 1> 0.107 186.1
CdTe (mp-406) <1 1 0> <1 0 1> 0.108 310.3
InSb (mp-20012) <1 1 0> <1 0 1> 0.110 310.3
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.115 186.1
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.119 164.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.125 198.5
TePb (mp-19717) <1 0 0> <0 0 1> 0.128 297.7
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.130 260.5
LiAlO2 (mp-3427) <1 1 0> <1 0 1> 0.133 284.5
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.135 284.5
SiC (mp-11714) <1 1 1> <0 0 1> 0.138 272.9
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.139 136.5
Ge (mp-32) <1 1 0> <0 0 1> 0.145 186.1
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.145 99.2
GaSe (mp-1943) <1 1 0> <1 1 0> 0.147 117.9
GaSe (mp-1943) <1 0 0> <1 0 0> 0.147 68.1
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.152 186.1
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.154 340.4
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.156 335.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
134 58 52 0 0 0
58 134 52 0 0 0
52 52 159 0 0 0
0 0 0 27 0 0
0 0 0 0 27 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
9.8 -3.4 -2.1 0 0 0
-3.4 9.8 -2.1 0 0 0
-2.1 -2.1 7.6 0 0 0
0 0 0 37.6 0 0
0 0 0 0 37.6 0
0 0 0 0 0 26.4
Shear Modulus GV
36 GPa
Bulk Modulus KV
83 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
83 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
83 GPa
Elastic Anisotropy
0.31
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiNiS2 (mp-754727) 0.4903 0.091 3
ScAgSe2 (mp-12908) 0.3958 0.000 3
TmAgTe2 (mp-12953) 0.1110 0.015 3
LiCrS2 (mp-4226) 0.4678 0.000 3
GdAgSe2 (mp-1097028) 0.1868 0.002 3
Li8Cr(FeO4)3 (mp-767681) 0.7251 0.099 4
Li8TiMn3O12 (mp-767679) 0.7342 0.088 4
Li8Mn(FeO4)3 (mp-766973) 0.7406 0.071 4
Li8Mn3CrO12 (mp-765119) 0.7292 0.093 4
ZrC (mp-1014307) 0.1033 0.172 2
BeSe (mp-1008524) 0.0311 0.498 2
MnP (mp-999516) 0.0971 0.157 2
NiAs (mp-2347) 0.1278 0.341 2
HfC (mp-1096993) 0.1181 0.203 2
Bi (mp-567379) 0.7149 0.063 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Al As
Final Energy/Atom
-4.4397 eV
Corrected Energy
-17.7588 eV
-17.7588 eV = -17.7588 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 56967
Submitted by
User remarks:
  • High pressure experimental phase
  • Aluminium arsenide - HP

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)