Ce(NdRu)2
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3249842 · Space group: Immm (#71)
Basic Information
Formula
Ce(NdRu)2
MP-ID
mp-3249842
Elements
3
Sites
5
Density
8.7102
g/cm³
Volume
120.25
ų
Cell a
6.0524
Å
Cell b
6.0524
Å
Cell c
6.0524
Å
α Angle
139.82
°
β Angle
120.75
°
γ Angle
74.02
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 17.43 | 5.0875 | 3.6 | (1,0,0) |
| 18.36 | 4.8331 | 23.1 | (1,1,-1) |
| 23.29 | 3.8198 | 2.0 | (1,0,-1) |
| 26.10 | 3.4146 | 23.8 | (0,0,1) |
| 29.87 | 2.9917 | 17.0 | (1,-1,1) |
| 31.54 | 2.8369 | 50.6 | (2,1,-1) |
| 31.54 | 2.8369 | 50.6 | (1,2,-2) |
| 32.10 | 2.7888 | 100.0 | (1,1,-2) |
| 32.10 | 2.7888 | 33.3 | (0,2,-1) |
| 35.24 | 2.5469 | 24.7 | (2,1,-2) |
| 35.24 | 2.5469 | 24.7 | (1,2,-1) |
| 35.28 | 2.5438 | 33.6 | (2,0,0) |
| 37.21 | 2.4166 | 24.2 | (2,2,-2) |
| 38.21 | 2.3553 | 73.8 | (1,0,1) |
| 38.21 | 2.3553 | 73.8 | (2,-1,0) |
| 43.53 | 2.0791 | 49.9 | (1,-1,-1) |
| 46.01 | 1.9725 | 6.6 | (2,2,-3) |
| 46.85 | 1.9393 | 1.3 | (2,1,0) |
| 46.85 | 1.9393 | 1.3 | (3,0,-1) |
| 47.61 | 1.9099 | 3.6 | (2,0,-2) |
| 49.55 | 1.8396 | 2.7 | (3,2,-2) |
| 50.77 | 1.7983 | 1.4 | (1,-1,2) |
| 50.77 | 1.7983 | 1.4 | (2,-2,1) |
| 52.18 | 1.7530 | 6.2 | (3,2,-3) |
Energy Properties
Formation Energy/atom
-0.37219
eV/atom
Energy/atom
-28.47734
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-28.4773
eV/atom
Volume/atom
24.05
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
0.0000
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 · 0.400
Element Family
Lanthanide
Solute Fraction
0.600
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.4765
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.179%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5226
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-32.672
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.468
Family
Nd-rich Multi-Component
Matrix Element
Nd · 0.400
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3249842
Reference Citation
The crystal structure and related material properties of Ce(NdRu)2 were obtained from the Materials Project database (MP-ID: mp-3249842, 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_Ce(NdRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05239705
_cell_length_b 6.05239669
_cell_length_c 6.05239738
_cell_angle_alpha 139.81750399
_cell_angle_beta 120.75382633
_cell_angle_gamma 74.01749786
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(NdRu)2
_chemical_formula_sum 'Ce1 Nd2 Ru2'
_cell_volume 120.24634287
_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
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.68867402 0.18867402 0.50000000 1.0
Nd Nd2 1 0.31132598 0.81132498 0.50000000 1.0
Ru Ru3 1 0.75474666 0.50000000 0.25474666 1.0
Ru Ru4 1 0.24525334 0.50000000 0.74525234 1.0
