Basic Information
Formula
CrNiSb
MP-ID
mp-1018161
Elements
3
Sites
3
Density
7.5100
g/cm³
Volume
51.40
ų
Cell a
4.1734
Å
Cell b
4.1734
Å
Cell c
4.1734
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
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 |
|---|---|---|---|
| 26.15 | 3.4075 | 40.0 | (1,1,1) |
| 30.29 | 2.9510 | 28.6 | (1,1,0) |
| 43.36 | 2.0867 | 100.0 | (2,1,1) |
| 51.34 | 1.7795 | 18.9 | (2,2,1) |
| 53.81 | 1.7038 | 7.2 | (2,2,2) |
| 63.00 | 1.4755 | 15.5 | (2,2,0) |
| 69.41 | 1.3540 | 7.6 | (3,2,2) |
| 71.49 | 1.3197 | 9.1 | (3,2,1) |
| 79.57 | 1.2047 | 30.7 | (3,3,2) |
| 85.49 | 1.1358 | 5.9 | (3,3,1) |
Energy Properties
Formation Energy/atom
-0.01509
eV/atom
Energy/atom
-17.60222
eV/atom
Energy above Hull
0.1544
eV/atom
Uncorrected Energy
-6.5468
eV/atom
Volume/atom
17.13
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
3.0077
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.058520
μB/ų
Elastic Properties
KVRH
104.241
GPa
GVRH
46.545
GPa
Young's Modulus E
121.545
GPa
Poisson Ratio ν
0.306
Pugh Ratio K/G
2.240
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.021
Lame λ
73.211
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cr · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.492
Family
Cr-rich Multi-Component
Matrix Element
Cr · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018161
Reference Citation
The crystal structure and related material properties of CrNiSb were obtained from the Materials Project database (MP-ID: mp-1018161, 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_CrNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17335129
_cell_length_b 4.17335129
_cell_length_c 4.17335129
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrNiSb
_chemical_formula_sum 'Cr1 Ni1 Sb1'
_cell_volume 51.39724395
_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
Ni Ni1 1 0.25000000 0.25000000 0.25000000 1.0
Sb Sb2 1 0.50000000 0.50000000 0.50000000 1.0
