Basic Information
Formula
CrInCu2
MP-ID
mp-1007961
Elements
3
Sites
4
Density
8.1350
g/cm³
Volume
59.99
ų
Cell a
4.3941
Å
Cell b
4.3941
Å
Cell c
4.3941
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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 9)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.82 | 3.5878 | 10.3 | (1,1,1) |
| 28.73 | 3.1071 | 1.5 | (1,1,0) |
| 41.08 | 2.1971 | 100.0 | (2,1,1) |
| 48.59 | 1.8737 | 5.3 | (2,2,1) |
| 59.50 | 1.5536 | 15.6 | (2,2,0) |
| 65.47 | 1.4256 | 2.3 | (3,1,1) |
| 74.85 | 1.2685 | 30.3 | (3,3,2) |
| 80.27 | 1.1959 | 1.8 | (3,3,3) |
| 89.14 | 1.0985 | 9.7 | (4,2,2) |
Energy Properties
Formation Energy/atom
0.17519
eV/atom
Energy/atom
-14.66119
eV/atom
Energy above Hull
0.2018
eV/atom
Uncorrected Energy
-4.9537
eV/atom
Volume/atom
15.00
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
3.3510
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.055860
μB/ų
Elastic Properties
KVRH
93.374
GPa
GVRH
29.914
GPa
Young's Modulus E
81.083
GPa
Poisson Ratio ν
0.355
Pugh Ratio K/G
3.121
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
15.035
Lame λ
73.431
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.539
Family
Cu-based Alloy
Matrix Element
Cu · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1007961
Reference Citation
The crystal structure and related material properties of CrInCu2 were obtained from the Materials Project database (MP-ID: mp-1007961, 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_CrInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39411852
_cell_length_b 4.39411852
_cell_length_c 4.39411852
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrInCu2
_chemical_formula_sum 'Cr1 In1 Cu2'
_cell_volume 59.99296151
_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 0.00000000 0.00000000 1.0
In In1 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu3 1 0.75000000 0.75000000 0.75000000 1.0
