Basic Information
Formula
AlAs
MP-ID
mp-11209
Elements
2
Sites
4
Density
4.5499
g/cm³
Volume
74.38
ų
Cell a
3.7849
Å
Cell b
3.7849
Å
Cell c
5.9955
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.21 | 3.2778 | 2.0 | (1,0,-1,0) |
| 29.80 | 2.9978 | 15.6 | (0,0,0,2) |
| 31.10 | 2.8761 | 100.0 | (1,0,-1,1) |
| 31.10 | 2.8761 | 50.0 | (1,-1,0,1) |
| 40.79 | 2.2121 | 67.8 | (1,0,-1,2) |
| 48.08 | 1.8925 | 17.6 | (1,1,-2,0) |
| 48.08 | 1.8925 | 35.2 | (2,-1,-1,0) |
| 53.72 | 1.7064 | 20.9 | (1,0,-1,3) |
| 53.72 | 1.7064 | 10.4 | (1,-1,0,3) |
| 57.60 | 1.6003 | 4.8 | (1,1,-2,2) |
| 57.60 | 1.6003 | 9.6 | (2,-1,-1,2) |
| 58.37 | 1.5809 | 16.2 | (2,0,-2,1) |
| 58.37 | 1.5809 | 8.1 | (2,-2,0,1) |
| 61.91 | 1.4989 | 8.2 | (0,0,0,4) |
| 64.84 | 1.4380 | 11.2 | (2,0,-2,2) |
| 64.84 | 1.4380 | 5.6 | (2,-2,0,2) |
| 74.94 | 1.2673 | 7.7 | (2,0,-2,3) |
| 74.94 | 1.2673 | 3.8 | (2,-2,0,3) |
| 78.90 | 1.2133 | 6.7 | (2,1,-3,1) |
| 78.90 | 1.2133 | 6.7 | (3,-1,-2,1) |
| 78.90 | 1.2133 | 6.7 | (3,-2,-1,1) |
| 82.01 | 1.1750 | 7.3 | (1,1,-2,4) |
| 82.01 | 1.1750 | 14.7 | (2,-1,-1,4) |
| 84.65 | 1.1450 | 5.4 | (2,1,-3,2) |
Energy Properties
Formation Energy/atom
-0.37875
eV/atom
Energy/atom
-11.09856
eV/atom
Energy above Hull
0.2483
eV/atom
Uncorrected Energy
-4.4392
eV/atom
Volume/atom
18.60
ų
c/a Ratio
1.5841
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
82.001
GPa
GVRH
37.331
GPa
Young's Modulus E
97.237
GPa
Poisson Ratio ν
0.302
Pugh Ratio K/G
2.197
Vickers Hardness Est.
3.620
GPa
Ductility
Brittle
Anisotropy
0.114
Lame λ
57.114
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.500
Element Family
PostTransition-Noble
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1140
Homogeneous Poisson ν
0.3020
Debye Temperature
559.9
K
Sound Velocity
3,200.4
m/s
Homogeneity
0.3020
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11209
Reference Citation
The crystal structure and related material properties of AlAs were obtained from the Materials Project database (MP-ID: mp-11209, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_AlAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78490089
_cell_length_b 3.78490089
_cell_length_c 5.99550100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998058
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlAs
_chemical_formula_sum 'Al2 As2'
_cell_volume 74.38154922
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.00000000 0.00000000 0.50000000 1.0
As As2 1 0.33333300 0.66666700 0.25000000 1.0
As As3 1 0.66666700 0.33333300 0.75000000 1.0
