GaAs
传统材料 TRAMP-ID: mp-10048 · Space group: P4/mmm (#123)
Basic Information
Formula
GaAs
MP-ID
mp-10048
Elements
2
Sites
2
Density
5.9635
g/cm³
Volume
40.28
ų
Cell a
2.7150
Å
Cell b
2.7150
Å
Cell c
5.4640
Å
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
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 12)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 32.78 | 2.7320 | 50.9 | (0,0,2) |
| 32.99 | 2.7150 | 100.0 | (1,0,0) |
| 47.20 | 1.9258 | 72.2 | (1,0,2) |
| 47.35 | 1.9198 | 35.8 | (1,1,0) |
| 58.79 | 1.5708 | 36.8 | (1,1,2) |
| 68.72 | 1.3660 | 5.7 | (0,0,4) |
| 69.21 | 1.3575 | 11.2 | (2,0,0) |
| 78.36 | 1.2203 | 15.6 | (1,0,4) |
| 78.71 | 1.2157 | 15.5 | (2,0,2) |
| 78.83 | 1.2142 | 15.4 | (2,1,0) |
| 87.68 | 1.1130 | 11.9 | (1,1,4) |
| 88.02 | 1.1096 | 23.7 | (2,1,2) |
Energy Properties
Formation Energy/atom
-0.02278
eV/atom
Energy/atom
-13.09793
eV/atom
Energy above Hull
0.4235
eV/atom
Uncorrected Energy
-3.7726
eV/atom
Volume/atom
20.14
ų
c/a Ratio
2.0125
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0210
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000520
μB/ų
Elastic Properties
KVRH
64.687
GPa
GVRH
22.978
GPa
Young's Modulus E
61.636
GPa
Poisson Ratio ν
0.341
Pugh Ratio K/G
2.815
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-1.963
Lame λ
49.368
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.344
Family
Binary Alloy
Matrix Element
Ga · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10048
Reference Citation
The crystal structure and related material properties of GaAs were obtained from the Materials Project database (MP-ID: mp-10048, 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_GaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.71501800
_cell_length_b 2.71501800
_cell_length_c 5.46394600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga1 As1'
_cell_volume 40.27650940
_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
Ga Ga0 1 0.00000000 0.00000000 0.50000000 1.0
As As1 1 0.00000000 0.00000000 0.00000000 1.0
