TmZn2InIr2
High-Entropy Materials HEAMP-ID: mp-3248882 · Space group: Imm2 (#44)
Basic Information
Formula
TmZn2InIr2
MP-ID
mp-3248882
Elements
4
Sites
6
Density
13.1704
g/cm³
Volume
100.74
ų
Cell a
5.1758
Å
Cell b
5.0871
Å
Cell c
5.1759
Å
α Angle
60.57
°
β Angle
65.70
°
γ Angle
60.57
°
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)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.21 | 4.3931 | 3.5 | (1,0,0) |
| 21.54 | 4.1259 | 23.6 | (1,1,1) |
| 23.60 | 3.7701 | 2.1 | (1,1,0) |
| 25.25 | 3.5266 | 11.3 | (1,0,1) |
| 34.84 | 2.5755 | 33.2 | (2,1,1) |
| 35.29 | 2.5436 | 26.6 | (1,2,1) |
| 38.80 | 2.3212 | 100.0 | (2,1,0) |
| 41.00 | 2.2012 | 16.0 | (2,2,1) |
| 41.00 | 2.2012 | 16.0 | (1,2,0) |
| 41.09 | 2.1965 | 37.8 | (2,0,0) |
| 41.65 | 2.1687 | 13.5 | (2,0,1) |
| 42.35 | 2.1342 | 21.3 | (2,1,2) |
| 42.35 | 2.1342 | 21.3 | (1,-1,1) |
| 43.89 | 2.0630 | 13.7 | (2,2,2) |
| 43.89 | 2.0630 | 13.7 | (0,2,0) |
| 48.28 | 1.8850 | 4.5 | (2,2,0) |
| 51.85 | 1.7633 | 1.9 | (2,0,2) |
| 53.97 | 1.6990 | 2.3 | (3,1,1) |
| 55.26 | 1.6625 | 3.8 | (3,2,1) |
| 55.26 | 1.6624 | 3.8 | (1,2,-1) |
| 55.76 | 1.6487 | 1.9 | (2,3,2) |
| 58.72 | 1.5724 | 7.5 | (3,1,0) |
| 62.17 | 1.4932 | 10.4 | (3,0,1) |
| 63.04 | 1.4746 | 2.9 | (3,3,2) |
Energy Properties
Formation Energy/atom
-0.59974
eV/atom
Energy/atom
-30.63966
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.6397
eV/atom
Volume/atom
16.79
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
Zn · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
3.8910
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.664%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3334
smaller = more stable mixing
VEC
9.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.314
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3248882
Reference Citation
The crystal structure and related material properties of TmZn2InIr2 were obtained from the Materials Project database (MP-ID: mp-3248882, 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_TmZn2InIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17584493
_cell_length_b 5.08712570
_cell_length_c 5.17584500
_cell_angle_alpha 60.56541386
_cell_angle_beta 65.70118869
_cell_angle_gamma 60.56541138
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmZn2InIr2
_chemical_formula_sum 'Tm1 Zn2 In1 Ir2'
_cell_volume 100.73917038
_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 0.75502631 0.74497369 0.75502631 1.0
Zn Zn1 1 0.37513928 0.86861339 0.37513928 1.0
Zn Zn2 1 0.37513928 0.38110704 0.37513928 1.0
In In3 1 0.99501139 0.00498861 0.99501139 1.0
Ir Ir4 1 0.88211752 0.37515914 0.36756521 1.0
Ir Ir5 1 0.36756521 0.37515914 0.88211752 1.0
