AlAs

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-988939 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

AlAs

MP-ID

mp-988939

Elements

Sites

Density

4.2640

g/cm³

Volume

39.68

Å³

Cell a

2.7240

Cell b

2.7240

Cell c

5.3484

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 20)

2θ	d (Å)	I	hkl
16.58	5.3484	59.6	(0,0,1)
32.88	2.7240	100.0	(1,0,0)
33.51	2.6742	47.5	(0,0,2)
37.04	2.4273	33.6	(1,0,1)
47.19	1.9261	35.6	(1,1,0)
47.66	1.9083	69.1	(1,0,2)
50.35	1.8122	13.8	(1,1,1)
51.24	1.7828	3.3	(0,0,3)
59.11	1.5629	35.9	(1,1,2)
62.24	1.4917	7.2	(1,0,3)
68.95	1.3620	11.3	(2,0,0)
70.42	1.3371	5.3	(0,0,4)
71.48	1.3199	4.8	(2,0,1)
72.20	1.3084	4.6	(1,1,3)
78.52	1.2182	15.6	(2,1,0)
78.87	1.2136	15.5	(2,0,2)
79.92	1.2003	14.9	(1,0,4)
80.94	1.1878	6.9	(2,1,1)
88.12	1.1086	23.8	(2,1,2)
89.15	1.0984	11.6	(1,1,4)

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Energy Properties

Formation Energy/atom

-0.00177

eV/atom

Energy/atom

-10.72159

eV/atom

Energy above Hull

0.6253

eV/atom

Uncorrected Energy

-4.0622

eV/atom

Volume/atom

19.84

Å³

c/a Ratio

1.9635

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

K_VRH

59.005

GPa

G_VRH

20.016

GPa

Young's Modulus E

53.948

GPa

Poisson Ratio ν

0.348

Pugh Ratio K/G

2.948

Vickers Hardness Est.

0.258

GPa

Ductility

Brittle

Anisotropy

4.868

Lame λ

45.661

GPa

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

Score

0.509

Family

Al-based Alloy

Matrix Element

Al · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

4.8680

Homogeneous Poisson ν

0.3480

Debye Temperature

416.9

Sound Velocity

2,435.2

m/s

Homogeneity

0.3480

Related Tasks

Related computation task IDs (5)

aaadotnz aaadrisg aaadxxhj aaaeskeu aaafcifv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-988939

Reference Citation

The crystal structure and related material properties of AlAs were obtained from the Materials Project database (MP-ID: mp-988939, 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   2.72396400
_cell_length_b   2.72396400
_cell_length_c   5.34836500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlAs
_chemical_formula_sum   'Al1 As1'
_cell_volume   39.68476066
_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  0.00000000  0.00000000  0.50000000  1.0
  As  As1  1  0.00000000  0.00000000  0.00000000  1.0

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