Er5Pd2Ru
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3292125 · Space group: P4/ncc (#130)
Basic Information
Formula
Er5Pd2Ru
MP-ID
mp-3292125
Elements
3
Sites
32
Density
10.2487
g/cm³
Volume
745.45
ų
Cell a
6.3054
Å
Cell b
10.8730
Å
Cell c
10.8730
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/ncc
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 11.51 | 7.6884 | 2.9 | (0,1,1) |
| 16.30 | 5.4365 | 6.1 | (0,2,0) |
| 23.10 | 3.8506 | 1.7 | (1,2,1) |
| 25.91 | 3.4384 | 17.7 | (0,3,1) |
| 28.31 | 3.1527 | 2.4 | (2,0,0) |
| 29.50 | 3.0280 | 35.5 | (2,1,0) |
| 29.59 | 3.0187 | 70.1 | (1,3,1) |
| 30.65 | 2.9170 | 4.6 | (2,1,1) |
| 32.84 | 2.7273 | 26.8 | (2,2,0) |
| 32.92 | 2.7205 | 74.6 | (1,3,2) |
| 33.89 | 2.6454 | 54.3 | (2,2,1) |
| 35.01 | 2.5628 | 9.6 | (0,3,3) |
| 36.87 | 2.4378 | 9.6 | (2,2,2) |
| 36.95 | 2.4329 | 100.0 | (1,4,1) |
| 36.97 | 2.4313 | 72.3 | (0,4,2) |
| 37.82 | 2.3787 | 32.5 | (2,3,0) |
| 38.75 | 2.3237 | 25.2 | (2,3,1) |
| 39.73 | 2.2685 | 32.8 | (1,4,2) |
| 41.43 | 2.1792 | 17.9 | (2,3,2) |
| 42.39 | 2.1324 | 2.5 | (0,5,1) |
| 43.98 | 2.0587 | 19.3 | (2,4,0) |
| 44.05 | 2.0558 | 5.7 | (1,5,0) |
| 44.87 | 2.0200 | 2.3 | (1,5,1) |
| 47.10 | 1.9293 | 18.0 | (3,2,1) |
Energy Properties
Formation Energy/atom
-0.69735
eV/atom
Energy/atom
-30.81893
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.8189
eV/atom
Volume/atom
23.30
ų
c/a Ratio
1.7244
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.7997
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001070
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Er · 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
4.5726
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.785%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4648
smaller = more stable mixing
VEC
11.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.125
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8194
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.600
Family
Er-rich Multi-Component
Matrix Element
Er · 0.625
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292125
Reference Citation
The crystal structure and related material properties of Er5Pd2Ru were obtained from the Materials Project database (MP-ID: mp-3292125, 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_Er5Pd2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30544340
_cell_length_b 10.87303192
_cell_length_c 10.87303192
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er5Pd2Ru
_chemical_formula_sum 'Er20 Pd8 Ru4'
_cell_volume 745.44731938
_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
Er Er0 1 0.36325317 0.83474097 0.54755479 1.0
Er Er1 1 0.86325317 0.66525903 0.54755479 1.0
Er Er2 1 0.86325317 0.83474097 0.95244521 1.0
Er Er3 1 0.36325317 0.66525903 0.95244521 1.0
Er Er4 1 0.86325317 0.54755479 0.83474097 1.0
Er Er5 1 0.36325317 0.95244521 0.83474097 1.0
Er Er6 1 0.36325317 0.54755479 0.66525903 1.0
Er Er7 1 0.86325317 0.95244521 0.66525903 1.0
Er Er8 1 0.63674683 0.16525903 0.45244621 1.0
Er Er9 1 0.13674683 0.33474097 0.45244621 1.0
Er Er10 1 0.13674683 0.16525903 0.04755479 1.0
Er Er11 1 0.63674683 0.33474097 0.04755479 1.0
Er Er12 1 0.13674683 0.45244621 0.16525903 1.0
Er Er13 1 0.63674683 0.04755479 0.16525903 1.0
Er Er14 1 0.63674683 0.45244621 0.33474097 1.0
Er Er15 1 0.13674683 0.04755479 0.33474097 1.0
Er Er16 1 0.50000000 0.75000000 0.25000000 1.0
Er Er17 1 0.00000000 0.75000000 0.25000000 1.0
Er Er18 1 0.00000000 0.25000000 0.75000000 1.0
Er Er19 1 0.50000000 0.25000000 0.75000000 1.0
Pd Pd20 1 0.25000000 0.90403594 0.09596406 1.0
Pd Pd21 1 0.75000000 0.59596406 0.09596406 1.0
Pd Pd22 1 0.75000000 0.90403594 0.40403594 1.0
Pd Pd23 1 0.25000000 0.59596406 0.40403594 1.0
Pd Pd24 1 0.75000000 0.09596406 0.90403594 1.0
Pd Pd25 1 0.25000000 0.40403594 0.90403594 1.0
Pd Pd26 1 0.25000000 0.09596406 0.59596406 1.0
Pd Pd27 1 0.75000000 0.40403594 0.59596406 1.0
Ru Ru28 1 0.11311003 0.75000000 0.75000000 1.0
Ru Ru29 1 0.61311003 0.75000000 0.75000000 1.0
Ru Ru30 1 0.88688997 0.25000000 0.25000000 1.0
Ru Ru31 1 0.38688997 0.25000000 0.25000000 1.0
