Basic Information
Formula
Cu
MP-ID
mp-989695
Elements
1
Sites
4
Density
9.2106
g/cm³
Volume
45.83
ų
Cell a
2.5308
Å
Cell b
2.5308
Å
Cell c
8.2618
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
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 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 41.19 | 2.1917 | 4.1 | (1,-1,0,0) |
| 41.19 | 2.1917 | 8.3 | (1,0,-1,0) |
| 42.68 | 2.1184 | 22.3 | (1,-1,0,1) |
| 42.68 | 2.1184 | 22.3 | (1,0,-1,1) |
| 42.68 | 2.1184 | 22.3 | (0,1,-1,1) |
| 43.83 | 2.0655 | 54.9 | (0,0,0,4) |
| 46.93 | 1.9361 | 50.0 | (1,-1,0,2) |
| 46.93 | 1.9361 | 100.0 | (1,0,-1,2) |
| 53.43 | 1.7149 | 11.0 | (1,-1,0,3) |
| 53.43 | 1.7149 | 11.0 | (1,0,-1,3) |
| 53.43 | 1.7149 | 11.0 | (0,1,-1,3) |
| 61.71 | 1.5032 | 2.3 | (1,-1,0,4) |
| 61.71 | 1.5032 | 4.6 | (1,0,-1,4) |
| 71.51 | 1.3194 | 4.2 | (1,-1,0,5) |
| 71.51 | 1.3194 | 8.5 | (1,0,-1,5) |
| 75.07 | 1.2654 | 9.7 | (2,-1,-1,0) |
| 75.07 | 1.2654 | 9.7 | (1,-2,1,0) |
| 75.07 | 1.2654 | 9.7 | (1,1,-2,0) |
| 82.78 | 1.1660 | 8.3 | (1,-1,0,6) |
| 82.78 | 1.1660 | 16.6 | (1,0,-1,6) |
Energy Properties
Formation Energy/atom
0.00772
eV/atom
Energy/atom
-10.83908
eV/atom
Energy above Hull
0.0077
eV/atom
Uncorrected Energy
-10.8391
eV/atom
Volume/atom
11.46
ų
c/a Ratio
3.2646
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
132.163
GPa
GVRH
65.761
GPa
Young's Modulus E
169.217
GPa
Poisson Ratio ν
0.287
Pugh Ratio K/G
2.010
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.790
Lame λ
88.322
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 1.000
Element Family
N/A
Solute Fraction
0.000
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.778
Family
Pure Metal
Matrix Element
Cu · 1.000
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-989695
Reference Citation
The crystal structure and related material properties of Cu were obtained from the Materials Project database (MP-ID: mp-989695, 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_Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53076415
_cell_length_b 2.53076390
_cell_length_c 8.26181508
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00002950
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu
_chemical_formula_sum Cu4
_cell_volume 45.82571797
_cell_formula_units_Z 4
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 0.00000000 1.0
Cu Cu1 1 0.33333400 0.66666700 0.25000100 1.0
Cu Cu2 1 0.00000000 -0.00000000 0.50000000 1.0
Cu Cu3 1 0.66666600 0.33333400 0.75000100 1.0
