Tm2Ga4CuIr

High-Entropy Materials HEA

MP-ID: mp-3248595 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Tm2Ga4CuIr

MP-ID

mp-3248595

Elements

Sites

Density

10.4602

g/cm³

Volume

138.51

Å³

Cell a

5.4004

Cell b

5.4004

Cell c

6.6242

α Angle

90.00

β Angle

90.00

γ Angle

134.19

Space Group

Amm2

Point Group

mm2

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
13.37	6.6242	10.8	(0,0,1)
17.83	4.9747	4.3	(1,-1,0)
22.35	3.9779	7.4	(1,-1,1)
22.97	3.8719	20.4	(1,0,0)
26.67	3.3428	1.0	(1,0,1)
26.92	3.3121	23.0	(0,0,2)
35.67	2.5169	94.5	(1,0,2)
36.11	2.4873	9.5	(2,-2,0)
37.10	2.4232	100.0	(2,-1,1)
38.67	2.3286	41.0	(2,-2,1)
40.87	2.2081	1.0	(0,0,3)
43.04	2.1016	39.2	(1,1,0)
44.25	2.0469	12.6	(2,-1,2)
44.25	2.0469	12.6	(1,-2,2)
44.91	2.0182	14.9	(1,-1,3)
45.27	2.0032	1.1	(1,1,1)
45.61	1.9889	3.8	(2,-2,2)
47.40	1.9181	10.8	(1,0,3)
49.02	1.8582	2.0	(2,0,1)
51.50	1.7745	8.0	(1,1,2)
52.74	1.7357	1.7	(3,-2,1)
54.49	1.6840	14.1	(2,-1,3)
55.41	1.6582	1.6	(3,-3,0)
55.49	1.6561	10.2	(0,0,4)

Get direct link

Energy Properties

Formation Energy/atom

-0.73357

eV/atom

Energy/atom

-23.13599

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.1360

eV/atom

Volume/atom

17.31

Å³

c/a Ratio

1.2266

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

2.5267

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.414%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3034

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.463

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvpz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248595

Reference Citation

The crystal structure and related material properties of Tm2Ga4CuIr were obtained from the Materials Project database (MP-ID: mp-3248595, 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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Tm2Ga4CuIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40040411
_cell_length_b   5.40040390
_cell_length_c   6.62420101
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   134.19497972
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2Ga4CuIr
_chemical_formula_sum   'Tm2 Ga4 Cu1 Ir1'
_cell_volume   138.51219496
_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  0.91919292  0.08080708  0.75000000  1.0
  Tm  Tm1  1  0.08213382  0.91786618  0.25000000  1.0
  Ga  Ga2  1  0.63298204  0.36701796  0.94222641  1.0
  Ga  Ga3  1  0.36659037  0.63340963  0.04969802  1.0
  Ga  Ga4  1  0.36659037  0.63340963  0.45030198  1.0
  Ga  Ga5  1  0.63298204  0.36701796  0.55777359  1.0
  Cu  Cu6  1  0.20572225  0.79427775  0.75000000  1.0
  Ir  Ir7  1  0.79380618  0.20619382  0.25000000  1.0

Get direct link