Tm2Ga5Ir3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296488 · Space group: Ibam (#72)

Materials Project API

Basic Information

Formula

Tm2Ga5Ir3

MP-ID

mp-3296488

Elements

Sites

Density

12.0125

g/cm³

Volume

349.22

Å³

Cell a

8.5045

Cell b

8.5045

Cell c

5.6280

α Angle

70.68

β Angle

70.68

γ Angle

97.44

Space Group

Ibam

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
18.28	4.8544	17.1	(1,1,0)
22.79	3.9016	46.9	(1,-2,0)
22.79	3.9016	46.9	(2,-1,0)
23.01	3.8657	10.3	(2,0,0)
25.21	3.5330	12.6	(1,0,-1)
25.21	3.5325	12.6	(2,1,1)
27.92	3.1956	28.8	(2,-2,0)
28.45	3.1373	8.9	(2,1,0)
31.80	2.8140	34.2	(1,1,2)
32.16	2.7834	1.3	(2,-1,-1)
32.16	2.7831	1.4	(3,0,1)
33.54	2.6717	6.1	(2,-2,1)
33.54	2.6715	6.2	(3,-1,1)
33.58	2.6692	77.2	(3,-1,0)
33.90	2.6444	29.1	(1,0,2)
33.90	2.6442	29.0	(2,1,2)
34.81	2.5771	3.4	(0,3,0)
34.81	2.5771	3.4	(3,0,0)
34.84	2.5754	10.6	(2,0,2)
34.84	2.5754	10.6	(0,2,2)
34.93	2.5690	49.8	(0,2,-1)
34.93	2.5690	49.8	(2,0,-1)
34.93	2.5687	100.0	(3,1,1)
36.34	2.4722	8.2	(3,-2,0)

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Energy Properties

Formation Energy/atom

-0.84438

eV/atom

Energy/atom

-29.29779

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.2978

eV/atom

Volume/atom

17.46

Å³

c/a Ratio

0.6618

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5605

J/mol·K

Ω Parameter

2.0843

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.065%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3291

smaller = more stable mixing

VEC

6.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.490

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9372

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.480

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.500

Related Tasks

Related computation task IDs (1)

aaahfoma

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296488

Reference Citation

The crystal structure and related material properties of Tm2Ga5Ir3 were obtained from the Materials Project database (MP-ID: mp-3296488, 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_Tm2Ga5Ir3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.50446867
_cell_length_b   8.50446944
_cell_length_c   5.62799258
_cell_angle_alpha   70.68306734
_cell_angle_beta   70.68305593
_cell_angle_gamma   97.44214361
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2Ga5Ir3
_chemical_formula_sum   'Tm4 Ga10 Ir6'
_cell_volume   349.21686443
_cell_formula_units_Z   2
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  0.87207662  0.58252235  0.77277335  1.0
  Tm  Tm1  1  0.41747765  0.12792338  0.72722665  1.0
  Tm  Tm2  1  0.12792338  0.41747765  0.22722665  1.0
  Tm  Tm3  1  0.58252235  0.87207662  0.27277335  1.0
  Ga  Ga4  1  0.09607882  0.26484088  0.81934184  1.0
  Ga  Ga5  1  0.73515912  0.90392118  0.68065816  1.0
  Ga  Ga6  1  0.90392118  0.73515912  0.18065816  1.0
  Ga  Ga7  1  0.26484088  0.09607882  0.31934184  1.0
  Ga  Ga8  1  0.20071573  0.79928427  0.75000000  1.0
  Ga  Ga9  1  0.79928427  0.20071573  0.25000000  1.0
  Ga  Ga10  1  0.50003508  0.49996492  0.75000000  1.0
  Ga  Ga11  1  0.49996492  0.50003508  0.25000000  1.0
  Ga  Ga12  1  0.79923942  0.20076058  0.75000000  1.0
  Ga  Ga13  1  0.20076058  0.79923942  0.25000000  1.0
  Ir  Ir14  1  0.25907836  0.56482643  0.58812667  1.0
  Ir  Ir15  1  0.43517357  0.74092164  0.91187333  1.0
  Ir  Ir16  1  0.74092164  0.43517357  0.41187333  1.0
  Ir  Ir17  1  0.56482643  0.25907836  0.08812667  1.0
  Ir  Ir18  1  0.00009107  0.99990893  0.75000000  1.0
  Ir  Ir19  1  0.99990893  0.00009107  0.25000000  1.0

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