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Tm2AlIrRu

High-Entropy Materials HEA

MP-ID: mp-3252994 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
Tm2AlIrRu
MP-ID
mp-3252994
Elements
4
Sites
5
Density
11.3282
g/cm³
Volume
96.47
ų
Cell a
5.4557
Å
Cell b
5.4557
Å
Cell c
5.4557
Å
α Angle
137.17
°
β Angle
115.60
°
γ Angle
80.47
°
Space Group
Imm2
Point Group
mm2
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)
2θd (Å)Ihkl
18.61 4.7676 38.7 (1,0,0)
21.33 4.1648 1.8 (1,1,-1)
24.77 3.5941 33.1 (1,0,-1)
27.13 3.2865 83.4 (0,0,1)
30.76 2.9071 2.0 (1,-1,1)
34.77 2.5800 88.6 (2,0,-1)
34.77 2.5800 29.5 (0,2,-1)
35.84 2.5055 18.1 (2,1,-1)
35.84 2.5055 18.1 (1,2,-2)
37.74 2.3838 58.5 (2,0,0)
37.74 2.3838 58.5 (0,2,-2)
39.56 2.2779 100.0 (2,1,-2)
39.88 2.2603 89.5 (1,0,1)
39.88 2.2603 29.8 (1,-2,1)
43.46 2.0824 26.3 (2,2,-2)
45.54 1.9920 51.3 (1,-1,-1)
48.21 1.8877 1.7 (2,-1,1)
49.60 1.8380 4.9 (1,0,-2)
49.60 1.8380 1.6 (1,-2,0)
51.99 1.7590 1.0 (3,1,-2)
51.99 1.7590 3.0 (2,2,-1)
52.51 1.7428 25.0 (1,-1,2)
54.18 1.6929 1.4 (3,1,-1)
54.18 1.6929 1.4 (1,3,-3)
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Energy Properties

Formation Energy/atom
-0.86071
eV/atom
Energy/atom
-31.81232
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.8123
eV/atom
Volume/atom
19.29
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
Tm · 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
1.3322
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0757
J/mol·K
Ω Parameter
5.5783
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.144%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4273
smaller = more stable mixing
VEC
9.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.937
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahdcde

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3252994
Reference Citation

The crystal structure and related material properties of Tm2AlIrRu were obtained from the Materials Project database (MP-ID: mp-3252994, 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
Raw CIF Data 
# generated using pymatgen
data_Tm2AlIrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45570180
_cell_length_b   5.45570049
_cell_length_c   5.45570096
_cell_angle_alpha   137.16962065
_cell_angle_beta   115.60248788
_cell_angle_gamma   80.47403903
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2AlIrRu
_chemical_formula_sum   'Tm2 Al1 Ir1 Ru1'
_cell_volume   96.47240981
_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  0.69995356  0.20195492  0.49799964  1.0
  Tm  Tm1  1  0.29604472  0.79804508  0.49799964  1.0
  Al  Al2  1  0.00290687  0.00000000  0.00290687  1.0
  Ir  Ir3  1  0.73527703  0.50000000  0.23527703  1.0
  Ru  Ru4  1  0.26581882  0.50000000  0.76581882  1.0
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