Nd5Sn2Ru
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3293440 · Space group: Pnma (#62)
Basic Information
Formula
Nd5Sn2Ru
MP-ID
mp-3293440
Elements
3
Sites
32
Density
7.4002
g/cm³
Volume
951.15
ų
Cell a
8.1704
Å
Cell b
9.2118
Å
Cell c
12.6375
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 14.02 | 6.3188 | 2.7 | (0,0,2) |
| 14.49 | 6.1125 | 2.3 | (1,1,0) |
| 20.21 | 4.3933 | 1.2 | (1,1,2) |
| 21.76 | 4.0852 | 2.0 | (2,0,0) |
| 23.76 | 3.7442 | 1.5 | (1,0,3) |
| 26.31 | 3.3871 | 21.4 | (1,2,2) |
| 27.75 | 3.2149 | 1.8 | (2,1,2) |
| 28.25 | 3.1594 | 6.0 | (0,0,4) |
| 29.22 | 3.0563 | 5.0 | (2,2,0) |
| 30.08 | 2.9706 | 100.0 | (2,2,1) |
| 30.33 | 2.9467 | 60.3 | (1,0,4) |
| 30.48 | 2.9326 | 28.3 | (2,0,3) |
| 30.78 | 2.9053 | 68.1 | (1,2,3) |
| 31.12 | 2.8743 | 10.3 | (1,3,0) |
| 31.89 | 2.8066 | 4.2 | (1,1,4) |
| 31.93 | 2.8027 | 1.4 | (1,3,1) |
| 32.42 | 2.7618 | 2.4 | (0,3,2) |
| 32.54 | 2.7513 | 55.6 | (2,2,2) |
| 33.66 | 2.6623 | 25.2 | (3,0,1) |
| 34.27 | 2.6164 | 6.0 | (1,3,2) |
| 34.34 | 2.6117 | 2.9 | (3,1,0) |
| 34.42 | 2.6054 | 30.9 | (0,2,4) |
| 35.91 | 2.5010 | 11.1 | (3,0,2) |
| 35.93 | 2.4992 | 1.6 | (2,0,4) |
Energy Properties
Formation Energy/atom
-0.66956
eV/atom
Energy/atom
-28.42043
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-28.4204
eV/atom
Volume/atom
29.72
ų
c/a Ratio
1.5467
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
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
Nd · 0.625
Element Family
Lanthanide
Solute Fraction
0.375
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9003
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4847
J/mol·K
Ω Parameter
0.3585
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.651%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4412
smaller = more stable mixing
VEC
3.875
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-26.362
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8194
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.600
Family
Nd-rich Multi-Component
Matrix Element
Nd · 0.625
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293440
Reference Citation
The crystal structure and related material properties of Nd5Sn2Ru were obtained from the Materials Project database (MP-ID: mp-3293440, 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_Nd5Sn2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17038665
_cell_length_b 9.21182757
_cell_length_c 12.63750227
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd5Sn2Ru
_chemical_formula_sum 'Nd20 Sn8 Ru4'
_cell_volume 951.15141032
_cell_formula_units_Z 4
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 0.65260468 0.75000000 0.70869940 1.0
Nd Nd1 1 0.34739532 0.25000000 0.29130060 1.0
Nd Nd2 1 0.15260468 0.25000000 0.79130060 1.0
Nd Nd3 1 0.84739532 0.75000000 0.20869940 1.0
Nd Nd4 1 0.12791701 0.75000000 0.79998555 1.0
Nd Nd5 1 0.87208299 0.25000000 0.20001445 1.0
Nd Nd6 1 0.62791701 0.25000000 0.70001445 1.0
Nd Nd7 1 0.37208299 0.75000000 0.29998555 1.0
Nd Nd8 1 0.54193089 0.75000000 0.99828693 1.0
Nd Nd9 1 0.45806911 0.25000000 0.00171307 1.0
Nd Nd10 1 0.04193089 0.25000000 0.50171307 1.0
Nd Nd11 1 0.95806911 0.75000000 0.49828693 1.0
Nd Nd12 1 0.82081164 0.47043913 0.93349236 1.0
Nd Nd13 1 0.17918836 0.52956087 0.06650764 1.0
Nd Nd14 1 0.32081164 0.52956087 0.56650764 1.0
Nd Nd15 1 0.17918836 0.97043913 0.06650764 1.0
Nd Nd16 1 0.67918836 0.47043913 0.43349236 1.0
Nd Nd17 1 0.82081164 0.02956087 0.93349236 1.0
Nd Nd18 1 0.67918836 0.02956087 0.43349236 1.0
Nd Nd19 1 0.32081164 0.97043913 0.56650764 1.0
Sn Sn20 1 0.92641420 0.00529933 0.67085623 1.0
Sn Sn21 1 0.07358580 0.99470067 0.32914377 1.0
Sn Sn22 1 0.42641420 0.99470067 0.82914377 1.0
Sn Sn23 1 0.07358580 0.50529933 0.32914377 1.0
Sn Sn24 1 0.57358580 0.00529933 0.17085623 1.0
Sn Sn25 1 0.92641420 0.49470067 0.67085623 1.0
Sn Sn26 1 0.57358580 0.49470067 0.17085623 1.0
Sn Sn27 1 0.42641420 0.50529933 0.82914377 1.0
Ru Ru28 1 0.92793312 0.75000000 0.98763136 1.0
Ru Ru29 1 0.07206688 0.25000000 0.01236864 1.0
Ru Ru30 1 0.42793312 0.25000000 0.51236864 1.0
Ru Ru31 1 0.57206688 0.75000000 0.48763136 1.0
