NbSbRh
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-31453 · Space group: F-43m (#216)
Basic Information
Formula
NbSbRh
MP-ID
mp-31453
Elements
3
Sites
3
Density
8.7039
g/cm³
Volume
60.59
ų
Cell a
4.4086
Å
Cell b
4.4086
Å
Cell c
4.4086
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 11)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.73 | 3.5996 | 29.4 | (1,1,1) |
| 28.64 | 3.1173 | 15.7 | (1,1,0) |
| 40.94 | 2.2043 | 100.0 | (2,1,1) |
| 48.42 | 1.8798 | 13.9 | (2,2,1) |
| 50.72 | 1.7998 | 4.2 | (2,2,2) |
| 59.29 | 1.5587 | 16.4 | (2,2,0) |
| 65.23 | 1.4303 | 5.6 | (3,2,2) |
| 67.14 | 1.3941 | 5.3 | (3,2,1) |
| 74.57 | 1.2727 | 32.9 | (3,3,2) |
| 79.96 | 1.1999 | 4.2 | (3,3,1) |
| 88.77 | 1.1021 | 10.8 | (4,2,2) |
Energy Properties
Formation Energy/atom
-0.33657
eV/atom
Energy/atom
-7.53477
eV/atom
Energy above Hull
0.1139
eV/atom
Uncorrected Energy
-7.5348
eV/atom
Volume/atom
20.20
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
0.9237
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.015250
μB/ų
Elastic Properties
KVRH
149.831
GPa
GVRH
42.085
GPa
Young's Modulus E
115.446
GPa
Poisson Ratio ν
0.372
Pugh Ratio K/G
3.560
Vickers Hardness Est.
1.036
GPa
Ductility
Brittle
Anisotropy
0.039
Lame λ
121.774
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
1.8420
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
3.838%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2824
smaller = more stable mixing
VEC
6.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.737
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
1
Phase Tendency
SS
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.519
Family
Nb-rich Multi-Component
Matrix Element
Nb · 0.333
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0390
Homogeneous Poisson ν
0.3720
Debye Temperature
271.0
K
Sound Velocity
2,479.5
m/s
Homogeneity
0.3720
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31453
Reference Citation
The crystal structure and related material properties of NbSbRh were obtained from the Materials Project database (MP-ID: mp-31453, 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_NbSbRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40857319
_cell_length_b 4.40857319
_cell_length_c 4.40857319
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSbRh
_chemical_formula_sum 'Nb1 Sb1 Rh1'
_cell_volume 60.58696094
_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
Sb Sb1 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh2 1 0.75000000 0.75000000 0.75000000 1.0
