Nd4SnB4Rh9
High-Entropy Materials HEAMP-ID: mp-3293410 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Nd4SnB4Rh9
MP-ID
mp-3293410
Elements
4
Sites
36
Density
9.8571
g/cm³
Volume
561.00
ų
Cell a
5.5726
Å
Cell b
5.5726
Å
Cell c
20.8602
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
Yes
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 |
|---|---|---|---|
| 18.87 | 4.7018 | 1.0 | (1,0,-1,1) |
| 31.72 | 2.8209 | 8.3 | (1,0,-1,6) |
| 31.72 | 2.8209 | 4.2 | (1,-1,0,6) |
| 32.12 | 2.7863 | 8.6 | (1,1,-2,0) |
| 32.12 | 2.7863 | 17.2 | (2,-1,-1,0) |
| 33.28 | 2.6919 | 6.5 | (1,1,-2,2) |
| 33.28 | 2.6919 | 13.1 | (2,-1,-1,2) |
| 34.39 | 2.6075 | 19.4 | (0,0,0,8) |
| 35.40 | 2.5356 | 83.6 | (1,0,-1,7) |
| 35.40 | 2.5356 | 41.8 | (1,-1,0,7) |
| 36.56 | 2.4575 | 8.1 | (1,1,-2,4) |
| 36.56 | 2.4575 | 16.3 | (2,-1,-1,4) |
| 37.26 | 2.4130 | 26.9 | (2,0,-2,0) |
| 37.26 | 2.4130 | 13.5 | (2,-2,0,0) |
| 37.52 | 2.3970 | 100.0 | (2,0,-2,1) |
| 37.52 | 2.3970 | 50.0 | (2,-2,0,1) |
| 38.29 | 2.3509 | 3.2 | (2,0,-2,2) |
| 38.29 | 2.3509 | 1.6 | (2,-2,0,2) |
| 39.27 | 2.2941 | 11.9 | (1,0,-1,8) |
| 39.27 | 2.2941 | 6.0 | (1,-1,0,8) |
| 39.53 | 2.2796 | 9.8 | (2,0,-2,3) |
| 39.53 | 2.2796 | 4.9 | (2,-2,0,3) |
| 41.22 | 2.1899 | 3.4 | (2,0,-2,4) |
| 41.22 | 2.1899 | 1.7 | (2,-2,0,4) |
Energy Properties
Formation Energy/atom
-0.81919
eV/atom
Energy/atom
-22.43195
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.4320
eV/atom
Volume/atom
15.58
ų
c/a Ratio
3.7434
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0005
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Rh · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.222
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1756
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.7742
J/mol·K
Ω Parameter
0.6816
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.375%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4495
smaller = more stable mixing
VEC
6.056
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-28.059
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8480
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293410
Reference Citation
The crystal structure and related material properties of Nd4SnB4Rh9 were obtained from the Materials Project database (MP-ID: mp-3293410, 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_Nd4SnB4Rh9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57257924
_cell_length_b 5.57257924
_cell_length_c 20.86015659
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99991629
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd4SnB4Rh9
_chemical_formula_sum 'Nd8 Sn2 B8 Rh18'
_cell_volume 560.99768251
_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
Nd Nd0 1 0.66666433 0.33333567 0.52629042 1.0
Nd Nd1 1 0.33333567 0.66666433 0.47370958 1.0
Nd Nd2 1 0.33333567 0.66666433 0.02629042 1.0
Nd Nd3 1 0.66666433 0.33333567 0.97370958 1.0
Nd Nd4 1 0.66664293 0.33335707 0.67506591 1.0
Nd Nd5 1 0.33335707 0.66664293 0.32493409 1.0
Nd Nd6 1 0.33335707 0.66664293 0.17506591 1.0
Nd Nd7 1 0.66664293 0.33335707 0.82493409 1.0
Sn Sn8 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn9 1 0.00000000 0.00000000 0.00000000 1.0
B B10 1 0.99997149 0.00002851 0.67574809 1.0
B B11 1 0.00002851 0.99997149 0.32425191 1.0
B B12 1 0.00002851 0.99997149 0.17574809 1.0
B B13 1 0.99997149 0.00002851 0.82425191 1.0
B B14 1 0.66669308 0.33330692 0.32511175 1.0
B B15 1 0.33330692 0.66669308 0.67488825 1.0
B B16 1 0.33330692 0.66669308 0.82511175 1.0
B B17 1 0.66669308 0.33330692 0.17488825 1.0
Rh Rh18 1 0.16694799 0.33397055 0.75000000 1.0
Rh Rh19 1 0.16695336 0.83304664 0.75000000 1.0
Rh Rh20 1 0.66602945 0.83305201 0.75000000 1.0
Rh Rh21 1 0.83305201 0.66602945 0.25000000 1.0
Rh Rh22 1 0.83304664 0.16695336 0.25000000 1.0
Rh Rh23 1 0.33397055 0.16694799 0.25000000 1.0
Rh Rh24 1 0.16664998 0.33338744 0.60865385 1.0
Rh Rh25 1 0.16664684 0.83335316 0.60865663 1.0
Rh Rh26 1 0.66661256 0.83335002 0.60865385 1.0
Rh Rh27 1 0.83335002 0.66661256 0.39134615 1.0
Rh Rh28 1 0.83335316 0.16664684 0.39134337 1.0
Rh Rh29 1 0.33338744 0.16664998 0.39134615 1.0
Rh Rh30 1 0.83335002 0.66661256 0.10865385 1.0
Rh Rh31 1 0.83335316 0.16664684 0.10865663 1.0
Rh Rh32 1 0.33338744 0.16664998 0.10865385 1.0
Rh Rh33 1 0.16664998 0.33338744 0.89134615 1.0
Rh Rh34 1 0.16664684 0.83335316 0.89134337 1.0
Rh Rh35 1 0.66661256 0.83335002 0.89134615 1.0
