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AlAs

Elasticity Data ELA

MP-ID: mp-8881 · Space group: P6_3mc (#186)

Basic Information

Formula
AlAs
MP-ID
mp-8881
Elements
2
Sites
4
Density
3.7087
g/cm³
Volume
91.25
ų
Cell a
4.0024
Å
Cell b
4.0024
Å
Cell c
6.5778
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 23)
2θd (Å)Ihkl
25.70 3.4662 67.6 (1,0,-1,0)
27.11 3.2889 48.0 (0,0,0,2)
29.12 3.0665 100.0 (1,0,-1,1)
37.70 2.3858 29.5 (1,0,-1,2)
45.32 2.0012 56.4 (2,-1,-1,0)
49.17 1.8530 59.0 (1,0,-1,3)
52.82 1.7331 8.9 (2,0,-2,0)
53.61 1.7096 42.0 (2,-1,-1,2)
54.77 1.6759 16.7 (2,0,-2,1)
55.91 1.6445 2.4 (0,0,0,4)
60.37 1.5332 7.3 (2,0,-2,2)
62.51 1.4857 2.5 (1,0,-1,4)
69.08 1.3596 21.0 (2,0,-2,3)
72.09 1.3101 7.0 (3,-1,-2,0)
73.74 1.2849 13.6 (3,-1,-2,1)
74.71 1.2705 5.9 (2,-1,-1,4)
77.63 1.2300 15.0 (1,0,-1,5)
78.61 1.2171 6.8 (3,-1,-2,2)
80.52 1.1929 1.2 (2,0,-2,4)
83.71 1.1554 3.1 (0,3,-3,0)
83.71 1.1554 6.2 (3,0,-3,0)
86.55 1.1246 23.2 (3,-1,-2,3)
89.37 1.0963 1.7 (0,0,0,6)
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Energy Properties

Formation Energy/atom
-0.61964
eV/atom
Energy/atom
-11.33945
eV/atom
Energy above Hull
0.0074
eV/atom
Uncorrected Energy
-11.3395
eV/atom
Volume/atom
22.81
ų
c/a Ratio
1.6435

Electronic Properties

Metallic
Non-metal
Band Gap
1.686
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
67.203
GPa
GVRH
39.618
GPa
Young's Modulus E
99.334
GPa
Poisson Ratio ν
0.254
Pugh Ratio K/G
1.696
Vickers Hardness Est.
6.274
GPa
Ductility
Ductile
Anisotropy
0.203
Lame λ
40.791
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.500
Element Family
PostTransition-Noble
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2030
Homogeneous Poisson ν
0.2540
Debye Temperature
593.3
K
Sound Velocity
3,630.1
m/s
Homogeneity
0.2540

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8881
Reference Citation

The crystal structure and related material properties of AlAs were obtained from the Materials Project database (MP-ID: mp-8881, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_AlAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.00239400
_cell_length_b   4.00239410
_cell_length_c   6.57780500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999914
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlAs
_chemical_formula_sum   'Al2 As2'
_cell_volume   91.25387576
_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  0.33333300  0.66666700  0.00068300  1.0
  Al  Al1  1  0.66666700  0.33333300  0.50068300  1.0
  As  As2  1  0.33333300  0.66666700  0.37531700  1.0
  As  As3  1  0.66666700  0.33333300  0.87531700  1.0
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