Cu
传统材料 TRAMP-ID: mp-989782 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Cu
MP-ID
mp-989782
Elements
1
Sites
2
Density
9.2274
g/cm³
Volume
22.87
ų
Cell a
2.5341
Å
Cell b
2.5341
Å
Cell c
4.1126
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 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 41.13 | 2.1946 | 12.4 | (1,-1,0,0) |
| 41.13 | 2.1946 | 12.4 | (0,1,-1,0) |
| 41.13 | 2.1946 | 12.4 | (1,0,-1,0) |
| 44.04 | 2.0563 | 40.6 | (0,0,0,2) |
| 46.93 | 1.9362 | 100.0 | (1,-1,0,1) |
| 46.93 | 1.9362 | 50.0 | (1,0,-1,1) |
| 61.83 | 1.5005 | 13.6 | (1,-1,0,2) |
| 61.83 | 1.5005 | 6.8 | (1,0,-1,2) |
| 74.95 | 1.2671 | 7.3 | (1,-2,1,0) |
| 74.95 | 1.2671 | 7.3 | (2,-1,-1,0) |
| 74.95 | 1.2671 | 7.3 | (1,1,-2,0) |
| 83.07 | 1.1627 | 16.4 | (1,-1,0,3) |
| 83.07 | 1.1627 | 8.2 | (1,0,-1,3) |
| 89.27 | 1.0973 | 1.2 | (2,-2,0,0) |
| 89.27 | 1.0973 | 1.2 | (0,2,-2,0) |
| 89.27 | 1.0973 | 1.2 | (2,0,-2,0) |
Energy Properties
Formation Energy/atom
0.01234
eV/atom
Energy/atom
-10.83446
eV/atom
Energy above Hull
0.0123
eV/atom
Uncorrected Energy
-10.8345
eV/atom
Volume/atom
11.44
ų
c/a Ratio
1.6229
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
Cu · 1.000
Element Family
N/A
Solute Fraction
0.000
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.775
Family
Pure Metal
Matrix Element
Cu · 1.000
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-989782
Reference Citation
The crystal structure and related material properties of Cu were obtained from the Materials Project database (MP-ID: mp-989782, 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 2.53409606
_cell_length_b 2.53409728
_cell_length_c 4.11257100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00002373
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu
_chemical_formula_sum Cu2
_cell_volume 22.87127064
_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 0.33333500 0.66666900 0.25000000 1.0
Cu Cu1 1 0.66666700 0.33333400 0.75000100 1.0
