InAs
传统材料 TRAMP-ID: mp-641533 · Space group: Cmcm (#63)
Basic Information
Formula
InAs
MP-ID
mp-641533
Elements
2
Sites
12
Density
6.5209
g/cm³
Volume
289.90
ų
Cell a
4.1374
Å
Cell b
4.1374
Å
Cell c
16.9504
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
92.41
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.13 | 4.0161 | 4.7 | (1,0,1) |
| 23.95 | 3.7154 | 2.8 | (1,0,2) |
| 26.72 | 3.3362 | 3.5 | (1,0,3) |
| 29.92 | 2.9865 | 41.2 | (1,-1,0) |
| 30.20 | 2.9590 | 26.6 | (1,0,4) |
| 30.39 | 2.9412 | 1.5 | (1,-1,1) |
| 31.24 | 2.8634 | 100.0 | (1,1,0) |
| 31.67 | 2.8251 | 87.2 | (0,0,6) |
| 31.77 | 2.8167 | 1.5 | (1,-1,2) |
| 33.95 | 2.6403 | 92.5 | (1,-1,3) |
| 36.82 | 2.4412 | 1.8 | (1,-1,4) |
| 43.30 | 2.0894 | 4.9 | (1,0,7) |
| 43.80 | 2.0669 | 28.6 | (2,0,0) |
| 44.13 | 2.0523 | 25.5 | (1,-1,6) |
| 44.14 | 2.0517 | 1.1 | (2,0,1) |
| 45.08 | 2.0111 | 64.6 | (1,1,6) |
| 45.15 | 2.0080 | 1.1 | (2,0,2) |
| 46.80 | 1.9411 | 73.8 | (2,0,3) |
| 48.27 | 1.8856 | 1.1 | (1,0,8) |
| 48.72 | 1.8691 | 2.2 | (2,-1,1) |
| 49.04 | 1.8577 | 1.6 | (2,0,4) |
| 51.20 | 1.7843 | 1.0 | (2,-1,3) |
| 54.95 | 1.6710 | 4.7 | (2,1,4) |
| 55.05 | 1.6681 | 26.1 | (2,0,6) |
Energy Properties
Formation Energy/atom
-0.19001
eV/atom
Energy/atom
-18.83307
eV/atom
Energy above Hull
0.1985
eV/atom
Uncorrected Energy
-3.7356
eV/atom
Volume/atom
24.16
ų
c/a Ratio
4.0969
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
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
0.412
Family
Binary Alloy
Matrix Element
In · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-641533
Reference Citation
The crystal structure and related material properties of InAs were obtained from the Materials Project database (MP-ID: mp-641533, 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 4.13741249
_cell_length_b 4.13741249
_cell_length_c 16.95044000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 92.40989285
_symmetry_Int_Tables_number 1
_chemical_formula_structural InAs
_chemical_formula_sum 'In6 As6'
_cell_volume 289.90409683
_cell_formula_units_Z 6
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 0.58651400 0.41348600 0.59028200 1.0
In In1 1 0.04682800 0.95317200 0.25000000 1.0
In In2 1 0.58651400 0.41348600 0.90971800 1.0
In In3 1 0.95317200 0.04682800 0.75000000 1.0
In In4 1 0.41348600 0.58651400 0.09028200 1.0
In In5 1 0.41348600 0.58651400 0.40971800 1.0
As As6 1 0.07609800 0.92390200 0.56955100 1.0
As As7 1 0.44273900 0.55726100 0.75000000 1.0
As As8 1 0.92390200 0.07609800 0.43044900 1.0
As As9 1 0.55726100 0.44273900 0.25000000 1.0
As As10 1 0.92390200 0.07609800 0.06955100 1.0
As As11 1 0.07609800 0.92390200 0.93044900 1.0
