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HEAS Data Platform · Materials Science Database

Tm2ZnNiIr

High-Entropy Materials HEA

MP-ID: mp-3249850 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
Tm2ZnNiIr
MP-ID
mp-3249850
Elements
4
Sites
5
Density
11.8058
g/cm³
Volume
92.01
ų
Cell a
5.3044
Å
Cell b
5.3044
Å
Cell c
5.3044
Å
α Angle
134.19
°
β Angle
117.13
°
γ Angle
81.20
°
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
19.46 4.5605 15.6 (0,1,-1)
19.46 4.5605 15.6 (1,0,0)
22.07 4.0277 1.7 (1,1,-1)
24.22 3.6747 7.0 (1,0,-1)
26.94 3.3092 51.0 (1,-1,0)
32.36 2.7662 8.8 (1,-1,1)
35.10 2.5569 100.0 (1,1,-2)
35.10 2.5569 33.3 (1,1,0)
37.22 2.4156 17.3 (1,2,-2)
37.22 2.4156 17.3 (2,1,-1)
39.52 2.2802 58.5 (0,2,-2)
40.06 2.2511 28.0 (2,1,-2)
40.06 2.2511 28.0 (1,2,-1)
40.83 2.2100 91.1 (2,-1,0)
43.85 2.0647 47.3 (1,-1,-1)
45.02 2.0138 19.6 (2,2,-2)
48.39 1.8809 3.1 (1,0,-2)
48.39 1.8809 3.1 (1,-2,0)
50.79 1.7977 2.4 (1,-2,2)
53.25 1.7203 1.9 (2,2,-3)
54.49 1.6839 17.7 (2,-2,1)
55.54 1.6546 3.8 (2,-2,0)
58.84 1.5695 9.2 (2,1,-3)
58.84 1.5695 4.6 (0,3,-1)
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Energy Properties

Formation Energy/atom
-0.74178
eV/atom
Energy/atom
-29.44053
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.4405
eV/atom
Volume/atom
18.40
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
3.6431
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.634%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3715
smaller = more stable mixing
VEC
11.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.348
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahcxmg

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3249850
Reference Citation

The crystal structure and related material properties of Tm2ZnNiIr were obtained from the Materials Project database (MP-ID: mp-3249850, 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_Tm2ZnNiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.30442746
_cell_length_b   5.30442722
_cell_length_c   5.30442805
_cell_angle_alpha   134.18576778
_cell_angle_beta   117.13459746
_cell_angle_gamma   81.19516539
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2ZnNiIr
_chemical_formula_sum   'Tm2 Zn1 Ni1 Ir1'
_cell_volume   92.01432780
_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  0.69683859  0.20172181  0.49511677  1.0
  Tm  Tm1  1  0.29339496  0.79827819  0.49511677  1.0
  Zn  Zn2  1  0.98934459  1.00000000  0.98934459  1.0
  Ni  Ni3  1  0.74143372  0.50000000  0.24143372  1.0
  Ir  Ir4  1  0.27898815  0.50000000  0.77898815  1.0
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