Er20Ir3RuPt8
High-Entropy Materials HEAMP-ID: mp-3293037 · Space group: P4 (#75)
Basic Information
Formula
Er20Ir3RuPt8
MP-ID
mp-3293037
Elements
4
Sites
32
Density
12.4861
g/cm³
Volume
742.57
ų
Cell a
10.8598
Å
Cell b
10.8598
Å
Cell c
6.2964
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4
Point Group
4
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 |
|---|---|---|---|
| 8.14 | 10.8598 | 1.1 | (1,0,0) |
| 11.52 | 7.6790 | 2.4 | (1,1,0) |
| 16.32 | 5.4299 | 3.9 | (2,0,0) |
| 23.13 | 3.8456 | 35.6 | (2,1,1) |
| 23.17 | 3.8395 | 5.6 | (2,2,0) |
| 28.35 | 3.1482 | 4.2 | (0,0,2) |
| 29.54 | 3.0237 | 15.9 | (1,0,2) |
| 29.63 | 3.0149 | 68.0 | (3,1,1) |
| 32.89 | 2.7235 | 25.5 | (2,0,2) |
| 32.97 | 2.7171 | 66.9 | (3,2,1) |
| 33.93 | 2.6417 | 66.4 | (2,1,2) |
| 35.06 | 2.5597 | 11.7 | (3,3,0) |
| 36.92 | 2.4345 | 3.0 | (2,2,2) |
| 37.00 | 2.4299 | 100.0 | (4,1,1) |
| 37.02 | 2.4283 | 87.4 | (4,2,0) |
| 37.87 | 2.3755 | 37.6 | (3,0,2) |
| 38.80 | 2.3206 | 50.1 | (3,1,2) |
| 39.79 | 2.2657 | 29.0 | (4,2,1) |
| 41.49 | 2.1764 | 19.7 | (3,2,2) |
| 42.44 | 2.1298 | 4.0 | (5,1,0) |
| 44.04 | 2.0560 | 26.2 | (4,0,2) |
| 44.11 | 2.0532 | 5.8 | (4,3,1) |
| 44.87 | 2.0201 | 2.8 | (4,1,2) |
| 44.93 | 2.0175 | 1.3 | (5,1,1) |
Energy Properties
Formation Energy/atom
-1.08649
eV/atom
Energy/atom
-40.86503
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-40.8650
eV/atom
Volume/atom
23.21
ų
c/a Ratio
0.5798
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0132
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
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
0.9705
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.0691
J/mol·K
Ω Parameter
5.0990
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.191%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4911
smaller = more stable mixing
VEC
11.094
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.125
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7001
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293037
Reference Citation
The crystal structure and related material properties of Er20Ir3RuPt8 were obtained from the Materials Project database (MP-ID: mp-3293037, 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_Er20Ir3RuPt8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.85979545
_cell_length_b 10.85979545
_cell_length_c 6.29640358
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er20Ir3RuPt8
_chemical_formula_sum 'Er20 Ir3 Ru1 Pt8'
_cell_volume 742.56734667
_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
Er Er0 1 0.29623682 0.08658217 0.37482390 1.0
Er Er1 1 0.29666369 0.91281514 0.87759087 1.0
Er Er2 1 0.70333631 0.08718486 0.87759087 1.0
Er Er3 1 0.70376318 0.91341783 0.37482390 1.0
Er Er4 1 0.58718486 0.79666369 0.87759087 1.0
Er Er5 1 0.58658217 0.20376318 0.37482390 1.0
Er Er6 1 0.41341783 0.79623682 0.37482390 1.0
Er Er7 1 0.41281514 0.20333631 0.87759087 1.0
Er Er8 1 0.20472067 0.41141584 0.62400439 1.0
Er Er9 1 0.20472794 0.58820018 0.12356291 1.0
Er Er10 1 0.79527206 0.41179982 0.12356291 1.0
Er Er11 1 0.79527933 0.58858416 0.62400439 1.0
Er Er12 1 0.91179982 0.70472794 0.12356291 1.0
Er Er13 1 0.91141584 0.29527933 0.62400439 1.0
Er Er14 1 0.08858416 0.70472067 0.62400439 1.0
Er Er15 1 0.08820018 0.29527206 0.12356291 1.0
Er Er16 1 0.00000000 0.00000000 0.49887422 1.0
Er Er17 1 0.00000000 0.00000000 0.99893854 1.0
Er Er18 1 0.50000000 0.50000000 0.99893854 1.0
Er Er19 1 0.50000000 0.50000000 0.49887422 1.0
Ir Ir20 1 0.50000000 0.00000000 0.62381962 1.0
Ir Ir21 1 0.00000000 0.50000000 0.87828705 1.0
Ir Ir22 1 0.00000000 0.50000000 0.37884944 1.0
Ru Ru23 1 0.50000000 0.00000000 0.12539677 1.0
Pt Pt24 1 0.84661643 0.15384502 0.24978979 1.0
Pt Pt25 1 0.84616228 0.84692033 0.74973230 1.0
Pt Pt26 1 0.15383772 0.15307967 0.74973230 1.0
Pt Pt27 1 0.15338357 0.84615498 0.24978979 1.0
Pt Pt28 1 0.65307967 0.34616228 0.74973230 1.0
Pt Pt29 1 0.65384502 0.65338357 0.24978979 1.0
Pt Pt30 1 0.34615498 0.34661643 0.24978979 1.0
Pt Pt31 1 0.34692033 0.65383772 0.74973230 1.0
