NbSnRh
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-30796 · Space group: F-43m (#216)
Basic Information
Formula
NbSnRh
MP-ID
mp-30796
Elements
3
Sites
3
Density
8.3451
g/cm³
Volume
62.59
ų
Cell a
4.4565
Å
Cell b
4.4565
Å
Cell c
4.4565
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 |
|---|---|---|---|
| 24.46 | 3.6387 | 35.3 | (1,1,1) |
| 28.32 | 3.1512 | 8.4 | (1,1,0) |
| 40.48 | 2.2283 | 100.0 | (2,1,1) |
| 47.87 | 1.9003 | 18.1 | (2,2,1) |
| 50.14 | 1.8194 | 2.0 | (2,2,2) |
| 58.59 | 1.5756 | 16.8 | (2,2,0) |
| 64.44 | 1.4459 | 7.7 | (3,2,2) |
| 66.33 | 1.4093 | 2.3 | (3,2,1) |
| 73.63 | 1.2865 | 34.3 | (3,3,2) |
| 78.93 | 1.2129 | 6.0 | (3,3,3) |
| 87.57 | 1.1141 | 11.3 | (4,2,2) |
Energy Properties
Formation Energy/atom
0.34196
eV/atom
Energy/atom
-6.81644
eV/atom
Energy above Hull
0.7037
eV/atom
Uncorrected Energy
-6.8164
eV/atom
Volume/atom
20.86
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.3188
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.005090
μB/ų
Elastic Properties
KVRH
127.669
GPa
GVRH
-114.163
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
1.137
Pugh Ratio K/G
-1.118
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
23.556
Lame λ
203.778
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
2.5419
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.965%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2778
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.578
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
0.395
Family
Nb-rich Multi-Component
Matrix Element
Nb · 0.333
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
23.5560
Homogeneous Poisson ν
1.1370
Homogeneity
1.1370
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30796
Reference Citation
The crystal structure and related material properties of NbSnRh were obtained from the Materials Project database (MP-ID: mp-30796, 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_NbSnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45651503
_cell_length_b 4.45651503
_cell_length_c 4.45651503
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSnRh
_chemical_formula_sum 'Nb1 Sn1 Rh1'
_cell_volume 62.58512581
_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
Sn Sn1 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh2 1 0.50000000 0.50000000 0.50000000 1.0
