NbCoSb
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-31460 · Space group: F-43m (#216)
Basic Information
Formula
NbCoSb
MP-ID
mp-31460
Elements
3
Sites
3
Density
8.4774
g/cm³
Volume
53.59
ų
Cell a
4.2319
Å
Cell b
4.2319
Å
Cell c
4.2319
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 |
|---|---|---|---|
| 25.78 | 3.4554 | 15.4 | (1,1,1) |
| 29.86 | 2.9924 | 41.4 | (1,1,0) |
| 42.73 | 2.1160 | 100.0 | (2,1,1) |
| 50.58 | 1.8045 | 6.9 | (2,2,1) |
| 53.00 | 1.7277 | 11.0 | (2,2,2) |
| 62.03 | 1.4962 | 15.9 | (2,2,0) |
| 68.32 | 1.3730 | 2.6 | (3,2,2) |
| 70.35 | 1.3383 | 14.1 | (3,2,1) |
| 78.25 | 1.2217 | 31.8 | (3,3,2) |
| 84.03 | 1.1518 | 1.9 | (3,3,3) |
Energy Properties
Formation Energy/atom
-0.26499
eV/atom
Energy/atom
-7.38623
eV/atom
Energy above Hull
0.0206
eV/atom
Uncorrected Energy
-7.3222
eV/atom
Volume/atom
17.86
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.2322
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.004330
μB/ų
Elastic Properties
KVRH
193.533
GPa
GVRH
59.158
GPa
Young's Modulus E
161.063
GPa
Poisson Ratio ν
0.361
Pugh Ratio K/G
3.271
Vickers Hardness Est.
2.438
GPa
Ductility
Brittle
Anisotropy
0.242
Lame λ
154.094
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nb · 0.333
Element Family
4d-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
5.8989
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.975%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1855
smaller = more stable mixing
VEC
6.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.798
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
0.581
Family
Nb-rich Multi-Component
Matrix Element
Nb · 0.333
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2420
Homogeneous Poisson ν
0.3610
Debye Temperature
338.7
K
Sound Velocity
2,974.6
m/s
Homogeneity
0.3610
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31460
Reference Citation
The crystal structure and related material properties of NbCoSb were obtained from the Materials Project database (MP-ID: mp-31460, 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_NbCoSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23193368
_cell_length_b 4.23193368
_cell_length_c 4.23193368
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbCoSb
_chemical_formula_sum 'Nb1 Co1 Sb1'
_cell_volume 53.59219689
_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
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.75000000 0.75000000 0.75000000 1.0
Sb Sb2 1 0.50000000 0.50000000 0.50000000 1.0
