Basic Information
Formula
CrCo2Bi
MP-ID
mp-1018080
Elements
3
Sites
4
Density
10.7100
g/cm³
Volume
58.74
ų
Cell a
4.3633
Å
Cell b
4.3633
Å
Cell c
4.3633
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 11)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.99 | 3.5626 | 38.0 | (1,1,1) |
| 28.94 | 3.0853 | 16.1 | (1,1,0) |
| 41.39 | 2.1816 | 100.0 | (2,1,1) |
| 48.96 | 1.8605 | 20.8 | (2,2,1) |
| 51.29 | 1.7813 | 4.8 | (2,2,2) |
| 59.97 | 1.5426 | 16.3 | (2,2,0) |
| 65.99 | 1.4156 | 9.1 | (3,2,2) |
| 67.94 | 1.3798 | 6.6 | (3,2,1) |
| 75.48 | 1.2596 | 32.7 | (3,3,2) |
| 80.96 | 1.1875 | 7.3 | (3,3,3) |
| 89.94 | 1.0908 | 10.8 | (4,2,2) |
Energy Properties
Formation Energy/atom
0.38314
eV/atom
Energy/atom
-24.62788
eV/atom
Energy above Hull
0.3831
eV/atom
Uncorrected Energy
-6.5568
eV/atom
Volume/atom
14.68
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.0012
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.085150
μB/ų
Elastic Properties
KVRH
137.255
GPa
GVRH
56.721
GPa
Young's Modulus E
149.561
GPa
Poisson Ratio ν
0.318
Pugh Ratio K/G
2.420
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.500
Lame λ
99.441
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.474
Family
Co-based Alloy
Matrix Element
Co · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018080
Reference Citation
The crystal structure and related material properties of CrCo2Bi were obtained from the Materials Project database (MP-ID: mp-1018080, 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_CrCo2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36325896
_cell_length_b 4.36325896
_cell_length_c 4.36325896
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCo2Bi
_chemical_formula_sum 'Cr1 Co2 Bi1'
_cell_volume 58.73783978
_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
Co Co1 1 0.75000000 0.75000000 0.75000000 1.0
Co Co2 1 0.25000000 0.25000000 0.25000000 1.0
Bi Bi3 1 0.50000000 0.50000000 0.50000000 1.0
