Basic Information
Formula
CrCo2Sb
MP-ID
mp-1018082
Elements
3
Sites
4
Density
8.9232
g/cm³
Volume
54.27
ų
Cell a
4.2497
Å
Cell b
4.2497
Å
Cell c
4.2497
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 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.67 | 3.4698 | 12.8 | (1,1,1) |
| 29.73 | 3.0050 | 3.8 | (1,1,0) |
| 42.55 | 2.1248 | 100.0 | (2,1,1) |
| 50.36 | 1.8121 | 6.6 | (2,2,1) |
| 52.76 | 1.7349 | 1.0 | (2,2,2) |
| 61.74 | 1.5025 | 15.5 | (2,2,0) |
| 67.99 | 1.3788 | 2.8 | (3,2,2) |
| 70.01 | 1.3439 | 1.4 | (3,2,1) |
| 77.87 | 1.2268 | 30.3 | (3,3,2) |
| 83.60 | 1.1566 | 2.3 | (3,3,3) |
Energy Properties
Formation Energy/atom
0.07109
eV/atom
Energy/atom
-16.74094
eV/atom
Energy above Hull
0.1204
eV/atom
Uncorrected Energy
-6.9601
eV/atom
Volume/atom
13.57
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
4.9945
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.092030
μB/ų
Elastic Properties
KVRH
173.777
GPa
GVRH
82.553
GPa
Young's Modulus E
213.803
GPa
Poisson Ratio ν
0.295
Pugh Ratio K/G
2.105
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.559
Lame λ
118.742
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
B
Score
0.593
Family
Co-based Alloy
Matrix Element
Co · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018082
Reference Citation
The crystal structure and related material properties of CrCo2Sb were obtained from the Materials Project database (MP-ID: mp-1018082, 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_CrCo2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24966650
_cell_length_b 4.24966650
_cell_length_c 4.24966650
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCo2Sb
_chemical_formula_sum 'Cr1 Co2 Sb1'
_cell_volume 54.26871650
_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
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1.0
