Basic Information
Formula
Cu3Si
MP-ID
mp-867317
Elements
2
Sites
8
Density
7.8053
g/cm³
Volume
93.06
ų
Cell a
5.1351
Å
Cell b
5.1351
Å
Cell c
4.0746
Å
α Angle
89.99
°
β Angle
90.01
°
γ Angle
119.98
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 |
|---|---|---|---|
| 19.96 | 4.4479 | 4.5 | (0,1,-1,0) |
| 19.96 | 4.4479 | 4.5 | (1,0,-1,0) |
| 19.97 | 4.4467 | 4.5 | (1,-1,0,0) |
| 29.73 | 3.0046 | 7.2 | (1,0,-1,-1) |
| 29.73 | 3.0046 | 7.2 | (0,1,-1,1) |
| 29.74 | 3.0044 | 7.2 | (1,-1,0,-1) |
| 29.74 | 3.0043 | 7.2 | (0,1,-1,-1) |
| 29.74 | 3.0043 | 7.2 | (1,0,-1,1) |
| 29.74 | 3.0038 | 7.2 | (1,-1,0,1) |
| 34.94 | 2.5682 | 6.0 | (1,1,-2,0) |
| 34.95 | 2.5675 | 6.0 | (1,-2,1,0) |
| 34.95 | 2.5675 | 6.0 | (2,-1,-1,0) |
| 40.56 | 2.2240 | 32.9 | (0,2,-2,0) |
| 40.56 | 2.2239 | 32.9 | (2,0,-2,0) |
| 40.58 | 2.2234 | 32.9 | (2,-2,0,0) |
| 44.47 | 2.0373 | 100.0 | (0,0,0,2) |
| 46.52 | 1.9522 | 65.3 | (0,2,-2,1) |
| 46.52 | 1.9522 | 65.3 | (2,0,-2,-1) |
| 46.52 | 1.9520 | 65.2 | (0,2,-2,-1) |
| 46.52 | 1.9520 | 65.2 | (2,0,-2,1) |
| 46.53 | 1.9519 | 65.2 | (2,-2,0,-1) |
| 46.54 | 1.9515 | 65.2 | (2,-2,0,1) |
| 57.76 | 1.5961 | 1.3 | (1,1,-2,-2) |
| 57.76 | 1.5961 | 1.3 | (1,1,-2,2) |
Energy Properties
Formation Energy/atom
-0.04623
eV/atom
Energy/atom
-10.37477
eV/atom
Energy above Hull
0.0268
eV/atom
Uncorrected Energy
-10.3748
eV/atom
Volume/atom
11.63
ų
c/a Ratio
0.7935
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
KVRH
144.315
GPa
GVRH
60.128
GPa
Young's Modulus E
158.387
GPa
Poisson Ratio ν
0.317
Pugh Ratio K/G
2.400
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.150
Lame λ
104.230
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.250
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.913
Family
Cu-based Alloy
Matrix Element
Cu · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-867317
Reference Citation
The crystal structure and related material properties of Cu3Si were obtained from the Materials Project database (MP-ID: mp-867317, 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_Cu3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13505607
_cell_length_b 5.13507996
_cell_length_c 4.07458361
_cell_angle_alpha 89.99015763
_cell_angle_beta 90.01000251
_cell_angle_gamma 119.98246147
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3Si
_chemical_formula_sum 'Cu6 Si2'
_cell_volume 93.06427166
_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
Cu Cu0 1 0.16793441 0.33589107 0.25001675 1.0
Cu Cu1 1 0.66411235 0.83206662 0.25002147 1.0
Cu Cu2 1 0.16791422 0.83208522 0.24996044 1.0
Cu Cu3 1 0.83206371 0.66410785 0.74998440 1.0
Cu Cu4 1 0.33588918 0.16793307 0.74997965 1.0
Cu Cu5 1 0.83208583 0.16791397 0.75003453 1.0
Si Si6 1 0.33334654 0.66665185 0.75000062 1.0
Si Si7 1 0.66665176 0.33334635 0.24999915 1.0
