InAs
传统材料 TRAMP-ID: mp-1007652 · Space group: P6_3mc (#186)
Basic Information
Formula
InAs
MP-ID
mp-1007652
Elements
2
Sites
4
Density
5.5219
g/cm³
Volume
114.12
ų
Cell a
4.3113
Å
Cell b
4.3115
Å
Cell c
7.0888
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
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 |
|---|---|---|---|
| 23.83 | 3.7339 | 50.0 | (0,1,-1,0) |
| 23.83 | 3.7338 | 100.0 | (1,0,-1,0) |
| 25.13 | 3.5444 | 90.5 | (0,0,0,2) |
| 26.99 | 3.3037 | 40.1 | (0,1,-1,1) |
| 26.99 | 3.3035 | 80.2 | (1,0,-1,1) |
| 34.90 | 2.5707 | 19.2 | (0,1,-1,2) |
| 34.90 | 2.5706 | 38.4 | (1,0,-1,2) |
| 41.91 | 2.1558 | 88.5 | (1,1,-2,0) |
| 41.91 | 2.1557 | 44.3 | (2,-1,-1,0) |
| 45.42 | 1.9967 | 45.3 | (0,1,-1,3) |
| 45.42 | 1.9967 | 90.5 | (1,0,-1,3) |
| 48.78 | 1.8670 | 7.1 | (0,2,-2,0) |
| 48.78 | 1.8669 | 14.1 | (2,0,-2,0) |
| 49.49 | 1.8418 | 55.7 | (1,1,-2,2) |
| 49.49 | 1.8418 | 27.8 | (2,-1,-1,2) |
| 50.56 | 1.8054 | 6.9 | (0,2,-2,1) |
| 50.56 | 1.8053 | 13.8 | (2,0,-2,1) |
| 55.64 | 1.6518 | 4.9 | (0,2,-2,2) |
| 55.64 | 1.6518 | 9.7 | (2,0,-2,2) |
| 63.51 | 1.4649 | 16.2 | (0,2,-2,3) |
| 63.51 | 1.4649 | 32.4 | (2,0,-2,3) |
| 66.22 | 1.4113 | 5.5 | (1,2,-3,0) |
| 66.22 | 1.4113 | 5.5 | (2,1,-3,0) |
| 66.23 | 1.4112 | 5.5 | (3,-1,-2,0) |
Energy Properties
Formation Energy/atom
-0.38081
eV/atom
Energy/atom
-19.02388
eV/atom
Energy above Hull
0.0077
eV/atom
Uncorrected Energy
-19.0239
eV/atom
Volume/atom
28.53
ų
c/a Ratio
1.6442
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
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
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
In · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.539
Family
Binary Alloy
Matrix Element
In · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1007652
Reference Citation
The crystal structure and related material properties of InAs were obtained from the Materials Project database (MP-ID: mp-1007652, 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_InAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31129594
_cell_length_b 4.31150346
_cell_length_c 7.08878558
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99840782
_symmetry_Int_Tables_number 1
_chemical_formula_structural InAs
_chemical_formula_sum 'In2 As2'
_cell_volume 114.11586157
_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
In In0 1 0.66667810 0.33335621 0.50058814 1.0
In In1 1 0.33332190 0.66664379 0.00058814 1.0
As As2 1 0.66663721 0.33327441 0.87491186 1.0
As As3 1 0.33336279 0.66672559 0.37491186 1.0
