Basic Information
Formula
CoNiSb
MP-ID
mp-1025009
Elements
3
Sites
6
Density
9.4764
g/cm³
Volume
83.89
ų
Cell a
4.2433
Å
Cell b
4.2433
Å
Cell c
5.3802
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.22 | 3.6748 | 10.3 | (1,0,-1,0) |
| 29.43 | 3.0345 | 30.9 | (1,0,-1,1) |
| 33.31 | 2.6901 | 25.0 | (0,0,0,2) |
| 41.61 | 2.1707 | 41.9 | (1,-1,0,2) |
| 41.61 | 2.1707 | 83.8 | (1,0,-1,2) |
| 42.61 | 2.1216 | 100.0 | (2,-1,-1,0) |
| 42.61 | 2.1216 | 50.0 | (1,1,-2,0) |
| 49.62 | 1.8374 | 1.6 | (2,0,-2,0) |
| 52.64 | 1.7388 | 2.1 | (2,-2,0,1) |
| 52.64 | 1.7388 | 4.2 | (2,0,-2,1) |
| 55.13 | 1.6659 | 23.3 | (2,-1,-1,2) |
| 55.13 | 1.6659 | 11.6 | (1,1,-2,2) |
| 57.15 | 1.6117 | 5.0 | (1,0,-1,3) |
| 61.07 | 1.5173 | 37.9 | (2,0,-2,2) |
| 67.43 | 1.3889 | 1.3 | (3,-1,-2,0) |
| 69.94 | 1.3451 | 10.7 | (0,0,0,4) |
| 69.95 | 1.3449 | 1.9 | (3,-2,-1,1) |
| 69.95 | 1.3449 | 3.8 | (3,-1,-2,1) |
| 73.84 | 1.2834 | 1.7 | (2,0,-2,3) |
| 77.31 | 1.2342 | 24.5 | (3,-1,-2,2) |
| 77.31 | 1.2342 | 12.3 | (2,1,-3,2) |
| 78.01 | 1.2249 | 7.8 | (3,-3,0,0) |
| 78.01 | 1.2249 | 15.5 | (3,0,-3,0) |
| 85.47 | 1.1360 | 24.7 | (2,-1,-1,4) |
Energy Properties
Formation Energy/atom
0.04495
eV/atom
Energy/atom
-16.92914
eV/atom
Energy above Hull
0.2144
eV/atom
Uncorrected Energy
-5.6385
eV/atom
Volume/atom
13.98
ų
c/a Ratio
1.2680
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.6847
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.020080
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
5.2971
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.365%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.0741
smaller = more stable mixing
VEC
8.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.529
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025009
Reference Citation
The crystal structure and related material properties of CoNiSb were obtained from the Materials Project database (MP-ID: mp-1025009, 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_CoNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24327033
_cell_length_b 4.24327033
_cell_length_c 5.38023800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000520
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoNiSb
_chemical_formula_sum 'Co2 Ni2 Sb2'
_cell_volume 83.89450162
_cell_formula_units_Z 2
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
Co Co0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni2 1 0.33333300 0.66666700 0.75000000 1.0
Ni Ni3 1 0.66666700 0.33333300 0.25000000 1.0
Sb Sb4 1 0.33333300 0.66666700 0.25000000 1.0
Sb Sb5 1 0.66666700 0.33333300 0.75000000 1.0
