Basic Information
Formula
CuPt
MP-ID
mp-644311
Elements
2
Sites
2
Density
15.7388
g/cm³
Volume
27.29
ų
Cell a
4.5266
Å
Cell b
4.5266
Å
Cell c
4.5266
Å
α Angle
35.03
°
β Angle
35.03
°
γ Angle
35.03
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 20.93 | 4.2445 | 59.0 | (1,1,1) |
| 38.81 | 2.3201 | 12.6 | (0,0,1) |
| 38.81 | 2.3201 | 25.3 | (1,0,0) |
| 40.78 | 2.2125 | 50.0 | (1,1,0) |
| 40.78 | 2.2125 | 100.0 | (1,0,1) |
| 42.60 | 2.1222 | 44.2 | (2,2,2) |
| 47.99 | 1.8956 | 31.3 | (1,1,2) |
| 47.99 | 1.8956 | 62.5 | (2,1,1) |
| 52.90 | 1.7308 | 5.5 | (2,2,1) |
| 52.90 | 1.7308 | 10.9 | (2,1,2) |
| 64.70 | 1.4406 | 3.1 | (2,2,3) |
| 64.70 | 1.4406 | 6.2 | (3,2,2) |
| 66.03 | 1.4148 | 2.9 | (3,3,3) |
| 68.93 | 1.3623 | 20.9 | (1,0,-1) |
| 68.93 | 1.3623 | 10.4 | (1,-1,0) |
| 71.50 | 1.3195 | 9.4 | (3,3,2) |
| 71.50 | 1.3195 | 18.7 | (3,2,3) |
| 72.93 | 1.2971 | 8.9 | (2,1,0) |
| 72.93 | 1.2971 | 4.5 | (2,0,1) |
| 82.03 | 1.1748 | 1.7 | (1,1,-1) |
| 82.03 | 1.1748 | 3.4 | (1,-1,1) |
| 83.30 | 1.1600 | 6.3 | (0,0,2) |
| 83.30 | 1.1600 | 12.5 | (2,0,0) |
| 84.51 | 1.1464 | 24.2 | (3,2,1) |
Energy Properties
Formation Energy/atom
-0.18247
eV/atom
Energy/atom
-31.34973
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.3497
eV/atom
Volume/atom
13.64
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
190.686
GPa
GVRH
68.019
GPa
Young's Modulus E
182.372
GPa
Poisson Ratio ν
0.341
Pugh Ratio K/G
2.803
Vickers Hardness Est.
4.068
GPa
Ductility
Brittle
Anisotropy
0.836
Lame λ
145.340
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.8360
Homogeneous Poisson ν
0.3410
Debye Temperature
290.8
K
Sound Velocity
2,334.4
m/s
Homogeneity
0.3410
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-644311
Reference Citation
The crystal structure and related material properties of CuPt were obtained from the Materials Project database (MP-ID: mp-644311, 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_CuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52657359
_cell_length_b 4.52657359
_cell_length_c 4.52657387
_cell_angle_alpha 35.03000502
_cell_angle_beta 35.03000502
_cell_angle_gamma 35.02998753
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuPt
_chemical_formula_sum 'Cu1 Pt1'
_cell_volume 27.28702644
_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
Pt Pt1 1 0.50000000 0.50000000 0.50000000 1.0
