Basic Information
Formula
Cr3Cu
MP-ID
mp-984711
Elements
2
Sites
4
Density
7.8010
g/cm³
Volume
46.73
ų
Cell a
3.6019
Å
Cell b
3.6019
Å
Cell c
3.6019
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 5)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.72 | 3.6019 | 1.4 | (1,0,0) |
| 35.24 | 2.5469 | 1.3 | (1,1,0) |
| 43.52 | 2.0796 | 100.0 | (1,1,1) |
| 50.69 | 1.8010 | 45.9 | (2,0,0) |
| 74.51 | 1.2735 | 25.7 | (2,2,0) |
Energy Properties
Formation Energy/atom
0.29385
eV/atom
Energy/atom
-13.72286
eV/atom
Energy above Hull
0.2939
eV/atom
Uncorrected Energy
-7.9707
eV/atom
Volume/atom
11.68
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0025
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų
Elastic Properties
KVRH
220.871
GPa
GVRH
72.044
GPa
Young's Modulus E
194.937
GPa
Poisson Ratio ν
0.353
Pugh Ratio K/G
3.066
Vickers Hardness Est.
3.584
GPa
Ductility
Brittle
Anisotropy
6.589
Lame λ
172.842
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cr · 0.750
Element Family
3d-TM
Solute Fraction
0.250
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
6.5890
Homogeneous Poisson ν
0.3530
Debye Temperature
448.3
K
Sound Velocity
3,418.1
m/s
Homogeneity
0.3530
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-984711
Reference Citation
The crystal structure and related material properties of Cr3Cu were obtained from the Materials Project database (MP-ID: mp-984711, 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_Cr3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60191800
_cell_length_b 3.60191800
_cell_length_c 3.60191800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr3Cu
_chemical_formula_sum 'Cr3 Cu1'
_cell_volume 46.73061158
_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
Cr Cr0 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr1 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr2 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1.0
