Cu
传统材料 TRAMP-ID: mp-998890 · Space group: Im-3m (#229)
Basic Information
Formula
Cu
MP-ID
mp-998890
Elements
1
Sites
1
Density
9.2093
g/cm³
Volume
11.46
ų
Cell a
2.4611
Å
Cell b
2.4611
Å
Cell c
2.4611
Å
α Angle
71.78
°
β Angle
67.99
°
γ Angle
108.22
°
Space Group
Im-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cI
Stability
No
Packing Fraction
0.6802
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 6)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 44.40 | 2.0404 | 54.1 | (1,0,1) |
| 45.55 | 1.9916 | 100.0 | (1,-1,0) |
| 64.60 | 1.4428 | 16.1 | (1,1,1) |
| 68.14 | 1.3761 | 6.8 | (1,-1,-1) |
| 82.57 | 1.1684 | 30.4 | (2,-1,1) |
| 85.02 | 1.1409 | 14.1 | (1,-2,-1) |
Energy Properties
Formation Energy/atom
0.03307
eV/atom
Energy/atom
-10.81373
eV/atom
Energy above Hull
0.0331
eV/atom
Uncorrected Energy
-10.8137
eV/atom
Volume/atom
11.46
ų
c/a Ratio
1.0000
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
139.175
GPa
GVRH
19.372
GPa
Young's Modulus E
55.539
GPa
Poisson Ratio ν
0.433
Pugh Ratio K/G
7.184
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-18.662
Lame λ
126.260
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
0.761
Family
Pure Metal
Matrix Element
Cu · 1.000
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998890
Reference Citation
The crystal structure and related material properties of Cu were obtained from the Materials Project database (MP-ID: mp-998890, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46107807
_cell_length_b 2.46107807
_cell_length_c 2.46107807
_cell_angle_alpha 71.78190446
_cell_angle_beta 67.99236511
_cell_angle_gamma 108.21809554
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu
_chemical_formula_sum Cu1
_cell_volume 11.45809392
_cell_formula_units_Z 1
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
