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CoNiSb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1025009 · Space group: P6_3/mmc (#194)

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
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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)
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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
1.2679

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

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000

High-Entropy Alloy Features

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

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.452
Family
Co-rich Multi-Component
Matrix Element
Co · 0.333

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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
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