AlAs
Traditional Materials TRAMP-ID: mp-988940 · Space group: Fm-3m (#225)
Basic Information
Formula
AlAs
MP-ID
mp-988940
Elements
2
Sites
2
Density
4.5544
g/cm³
Volume
37.15
ų
Cell a
3.7455
Å
Cell b
3.7455
Å
Cell c
3.7455
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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 8)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 29.20 | 3.0582 | 45.4 | (1,1,1) |
| 33.85 | 2.6485 | 100.0 | (1,1,0) |
| 48.62 | 1.8727 | 70.5 | (2,1,1) |
| 57.72 | 1.5971 | 19.7 | (2,1,0) |
| 60.55 | 1.5291 | 24.1 | (2,2,2) |
| 71.21 | 1.3242 | 11.1 | (2,2,0) |
| 78.75 | 1.2152 | 8.0 | (3,2,2) |
| 81.22 | 1.1844 | 31.1 | (3,2,1) |
Energy Properties
Formation Energy/atom
-0.35063
eV/atom
Energy/atom
-11.07044
eV/atom
Energy above Hull
0.2764
eV/atom
Uncorrected Energy
-4.4111
eV/atom
Volume/atom
18.58
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.525
Family
Al-based Alloy
Matrix Element
Al · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-988940
Reference Citation
The crystal structure and related material properties of AlAs were obtained from the Materials Project database (MP-ID: mp-988940, 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 3.74548239
_cell_length_b 3.74548239
_cell_length_c 3.74548239
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlAs
_chemical_formula_sum 'Al1 As1'
_cell_volume 37.15423146
_cell_formula_units_Z 1
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 0.50000000 0.50000000 0.50000000 1.0
As As1 1 0.00000000 0.00000000 0.00000000 1.0
