Ce(PrRu)2
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3252475 · Space group: Immm (#71)
Basic Information
Formula
Ce(PrRu)2
MP-ID
mp-3252475
Elements
3
Sites
5
Density
8.4897
g/cm³
Volume
122.07
ų
Cell a
6.0992
Å
Cell b
6.0992
Å
Cell c
6.0992
Å
α Angle
140.12
°
β Angle
120.99
°
γ Angle
73.61
°
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 |
|---|---|---|---|
| 17.33 | 5.1174 | 3.4 | (1,0,0) |
| 18.17 | 4.8836 | 19.7 | (1,1,-1) |
| 23.24 | 3.8275 | 1.5 | (0,1,0) |
| 26.05 | 3.4203 | 18.1 | (0,0,1) |
| 29.74 | 3.0040 | 12.8 | (1,-1,1) |
| 31.25 | 2.8625 | 40.2 | (2,1,-1) |
| 31.25 | 2.8625 | 40.2 | (1,2,-2) |
| 31.95 | 2.8015 | 100.0 | (1,1,0) |
| 35.00 | 2.5639 | 38.2 | (1,2,-1) |
| 35.07 | 2.5587 | 25.5 | (2,0,0) |
| 36.81 | 2.4418 | 18.9 | (2,2,-2) |
| 38.08 | 2.3631 | 57.5 | (1,0,1) |
| 38.08 | 2.3631 | 57.5 | (2,-1,0) |
| 43.51 | 2.0801 | 38.1 | (1,-1,-1) |
| 45.65 | 1.9873 | 5.3 | (2,2,-1) |
| 46.57 | 1.9502 | 2.2 | (2,1,0) |
| 47.51 | 1.9137 | 3.0 | (0,2,0) |
| 49.04 | 1.8577 | 1.8 | (3,2,-2) |
| 51.70 | 1.7682 | 4.6 | (2,3,-2) |
| 53.59 | 1.7101 | 2.5 | (0,0,2) |
| 53.59 | 1.7101 | 2.5 | (2,-2,0) |
| 53.74 | 1.7058 | 14.5 | (3,0,0) |
| 54.19 | 1.6926 | 13.7 | (2,0,1) |
| 54.19 | 1.6926 | 13.7 | (3,-1,0) |
Energy Properties
Formation Energy/atom
-0.34623
eV/atom
Energy/atom
-28.44575
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-28.4458
eV/atom
Volume/atom
24.41
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
Pr · 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
1.6053
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.179%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5258
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.504
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.468
Family
Pr-rich Multi-Component
Matrix Element
Pr · 0.400
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3252475
Reference Citation
The crystal structure and related material properties of Ce(PrRu)2 were obtained from the Materials Project database (MP-ID: mp-3252475, 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_Ce(PrRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09924075
_cell_length_b 6.09924073
_cell_length_c 6.09924100
_cell_angle_alpha 140.11906269
_cell_angle_beta 120.98643678
_cell_angle_gamma 73.60762621
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(PrRu)2
_chemical_formula_sum 'Ce1 Pr2 Ru2'
_cell_volume 122.06527359
_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
Pr Pr1 1 0.68812567 0.18812567 0.50000000 1.0
Pr Pr2 1 0.31187433 0.81187333 0.50000000 1.0
Ru Ru3 1 0.75701517 0.50000000 0.25701517 1.0
Ru Ru4 1 0.24298483 0.50000000 0.74298383 1.0
