Tm20IrRu3Rh8
High-Entropy Materials HEAMP-ID: mp-3292834 · Space group: P1 (#1)
Basic Information
Formula
Tm20IrRu3Rh8
MP-ID
mp-3292834
Elements
4
Sites
32
Density
10.9839
g/cm³
Volume
710.14
ų
Cell a
10.6167
Å
Cell b
10.6164
Å
Cell c
6.3006
Å
α Angle
89.98
°
β Angle
90.00
°
γ Angle
90.10
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 8.33 | 10.6167 | 4.3 | (1,0,0) |
| 8.33 | 10.6164 | 3.8 | (0,1,0) |
| 11.78 | 7.5139 | 5.9 | (1,-1,0) |
| 14.06 | 6.3006 | 1.9 | (0,0,1) |
| 16.36 | 5.4192 | 1.3 | (0,1,1) |
| 16.36 | 5.4182 | 1.1 | (1,0,1) |
| 16.70 | 5.3083 | 9.5 | (2,0,0) |
| 16.70 | 5.3082 | 9.5 | (0,2,0) |
| 18.68 | 4.7514 | 1.0 | (2,-1,0) |
| 23.45 | 3.7942 | 2.2 | (1,-2,-1) |
| 23.45 | 3.7940 | 2.6 | (2,-1,-1) |
| 23.45 | 3.7932 | 2.4 | (2,-1,1) |
| 23.45 | 3.7929 | 2.4 | (1,-2,1) |
| 23.47 | 3.7906 | 1.9 | (1,2,1) |
| 23.47 | 3.7903 | 1.6 | (2,1,1) |
| 23.47 | 3.7898 | 1.8 | (2,1,-1) |
| 23.48 | 3.7894 | 1.9 | (1,2,-1) |
| 23.73 | 3.7501 | 2.6 | (2,2,0) |
| 26.54 | 3.3591 | 14.9 | (3,-1,0) |
| 26.54 | 3.3590 | 15.9 | (1,-3,0) |
| 26.57 | 3.3554 | 17.8 | (3,1,0) |
| 26.57 | 3.3554 | 16.8 | (1,3,0) |
| 28.33 | 3.1503 | 1.8 | (0,0,2) |
| 29.57 | 3.0205 | 37.8 | (0,1,2) |
Energy Properties
Formation Energy/atom
-0.78947
eV/atom
Energy/atom
-32.79396
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.7940
eV/atom
Volume/atom
22.19
ų
c/a Ratio
0.5935
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0016
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
Tm · 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
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.381%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4863
smaller = more stable mixing
VEC
11.406
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
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-3292834
Reference Citation
The crystal structure and related material properties of Tm20IrRu3Rh8 were obtained from the Materials Project database (MP-ID: mp-3292834, 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_Tm20IrRu3Rh8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.61667319
_cell_length_b 10.61639126
_cell_length_c 6.30059280
_cell_angle_alpha 89.97731180
_cell_angle_beta 90.00214651
_cell_angle_gamma 90.10429929
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm20IrRu3Rh8
_chemical_formula_sum 'Tm20 Ir1 Ru3 Rh8'
_cell_volume 710.14334739
_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
Tm Tm0 1 0.29402615 0.08601449 0.37714738 1.0
Tm Tm1 1 0.29404156 0.91305433 0.87745114 1.0
Tm Tm2 1 0.70567959 0.08513588 0.87690255 1.0
Tm Tm3 1 0.70526765 0.91325595 0.37625504 1.0
Tm Tm4 1 0.58360161 0.79339123 0.87736383 1.0
Tm Tm5 1 0.58656841 0.20551757 0.37694085 1.0
Tm Tm6 1 0.41291811 0.79349782 0.37771284 1.0
Tm Tm7 1 0.41403959 0.20538973 0.87631088 1.0
Tm Tm8 1 0.20899641 0.41534670 0.62653177 1.0
Tm Tm9 1 0.20801394 0.58813352 0.11995403 1.0
Tm Tm10 1 0.79296379 0.41226411 0.12056405 1.0
Tm Tm11 1 0.79225106 0.58714474 0.62716355 1.0
Tm Tm12 1 0.91280367 0.70746651 0.12046140 1.0
Tm Tm13 1 0.91364648 0.29189611 0.62687072 1.0
Tm Tm14 1 0.08820272 0.70825449 0.62616204 1.0
Tm Tm15 1 0.08781176 0.29315855 0.12148997 1.0
Tm Tm16 1 0.99935077 0.00013178 0.49835954 1.0
Tm Tm17 1 0.99982677 0.00069343 0.99845117 1.0
Tm Tm18 1 0.50011150 0.49948240 0.99870247 1.0
Tm Tm19 1 0.50039602 0.49987026 0.49776743 1.0
Ir Ir20 1 0.34705113 0.65241792 0.74911822 1.0
Ru Ru21 1 0.49997175 0.00057637 0.12804663 1.0
Ru Ru22 1 0.50015489 0.00038321 0.62717702 1.0
Ru Ru23 1 0.99963742 0.49982444 0.87460494 1.0
Rh Rh24 1 0.84863556 0.15416115 0.24992408 1.0
Rh Rh25 1 0.84707850 0.84723447 0.74931379 1.0
Rh Rh26 1 0.15194169 0.15381668 0.74869444 1.0
Rh Rh27 1 0.15028851 0.84712649 0.24985921 1.0
Rh Rh28 1 0.65323381 0.34758747 0.74887805 1.0
Rh Rh29 1 0.65548999 0.65058913 0.24955401 1.0
Rh Rh30 1 0.34651139 0.34720880 0.25008743 1.0
Rh Rh31 1 0.99948982 0.49997127 0.37617653 1.0
