Cu3As
传统材料 TRAMP-ID: mp-8066 · Space group: P-3c1 (#165)
Basic Information
Formula
Cu3As
MP-ID
mp-8066
Elements
2
Sites
24
Density
7.9796
g/cm³
Volume
331.57
ų
Cell a
7.1907
Å
Cell b
7.1907
Å
Cell c
7.4048
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3c1
Point Group
-3m
Crystal System
Trigonal
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 |
|---|---|---|---|
| 14.22 | 6.2273 | 1.6 | (1,0,-1,0) |
| 24.04 | 3.7024 | 5.1 | (0,0,0,2) |
| 24.76 | 3.5953 | 7.6 | (2,-1,-1,0) |
| 27.58 | 3.2343 | 2.0 | (2,-1,-1,1) |
| 28.04 | 3.1824 | 6.5 | (1,0,-1,2) |
| 34.78 | 2.5793 | 7.0 | (2,-1,-1,2) |
| 37.75 | 2.3830 | 26.7 | (2,0,-2,2) |
| 40.20 | 2.2431 | 20.4 | (3,-1,-2,1) |
| 43.60 | 2.0758 | 100.0 | (3,0,-3,0) |
| 44.53 | 2.0349 | 93.8 | (2,-1,-1,3) |
| 45.68 | 1.9863 | 14.5 | (3,-1,-2,2) |
| 50.40 | 1.8106 | 8.2 | (3,0,-3,2) |
| 51.50 | 1.7745 | 7.7 | (1,0,-1,4) |
| 52.37 | 1.7469 | 1.6 | (4,-2,-2,1) |
| 53.82 | 1.7034 | 1.1 | (3,-1,-2,3) |
| 54.56 | 1.6820 | 2.8 | (4,-1,-3,1) |
| 54.56 | 1.6820 | 1.4 | (3,1,-4,1) |
| 57.96 | 1.5912 | 2.4 | (2,0,-2,4) |
| 59.36 | 1.5568 | 1.2 | (4,0,-4,0) |
| 63.99 | 1.4551 | 2.5 | (3,-1,-2,4) |
| 64.08 | 1.4531 | 20.1 | (4,-2,-2,3) |
| 64.98 | 1.4351 | 2.0 | (4,0,-4,2) |
| 66.68 | 1.4028 | 4.5 | (5,-2,-3,1) |
| 70.45 | 1.3366 | 2.5 | (5,-1,-4,1) |
Energy Properties
Formation Energy/atom
0.07953
eV/atom
Energy/atom
-11.73245
eV/atom
Energy above Hull
0.0795
eV/atom
Uncorrected Energy
-4.1597
eV/atom
Volume/atom
13.82
ų
c/a Ratio
1.0298
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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
Cu · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.753
Family
Cu-based Alloy
Matrix Element
Cu · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8066
Reference Citation
The crystal structure and related material properties of Cu3As were obtained from the Materials Project database (MP-ID: mp-8066, 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_Cu3As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19066203
_cell_length_b 7.19066203
_cell_length_c 7.40477200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000030
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3As
_chemical_formula_sum 'Cu18 As6'
_cell_volume 331.57369969
_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
Cu Cu0 1 0.00000000 0.00000000 0.75000000 1.0
Cu Cu1 1 0.00000000 0.00000000 0.25000000 1.0
Cu Cu2 1 0.33333300 0.66666700 0.65355400 1.0
Cu Cu3 1 0.66666700 0.33333300 0.84644600 1.0
Cu Cu4 1 0.66666700 0.33333300 0.34644600 1.0
Cu Cu5 1 0.33333300 0.66666700 0.15355400 1.0
Cu Cu6 1 0.37005400 0.05402700 0.08092000 1.0
Cu Cu7 1 0.94597300 0.31602700 0.08092000 1.0
Cu Cu8 1 0.68397300 0.62994600 0.08092000 1.0
Cu Cu9 1 0.31602700 0.94597300 0.41908000 1.0
Cu Cu10 1 0.62994600 0.68397300 0.41908000 1.0
Cu Cu11 1 0.05402700 0.37005400 0.41908000 1.0
Cu Cu12 1 0.62994600 0.94597300 0.91908000 1.0
Cu Cu13 1 0.05402700 0.68397300 0.91908000 1.0
Cu Cu14 1 0.31602700 0.37005400 0.91908000 1.0
Cu Cu15 1 0.68397300 0.05402700 0.58092000 1.0
Cu Cu16 1 0.37005400 0.31602700 0.58092000 1.0
Cu Cu17 1 0.94597300 0.62994600 0.58092000 1.0
As As18 1 0.66327000 0.66327000 0.75000000 1.0
As As19 1 0.00000000 0.33673000 0.75000000 1.0
As As20 1 0.33673000 0.00000000 0.75000000 1.0
As As21 1 0.33673000 0.33673000 0.25000000 1.0
As As22 1 0.00000000 0.66327000 0.25000000 1.0
As As23 1 0.66327000 0.00000000 0.25000000 1.0
