ThGaIr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079844 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

ThGaIr

MP-ID

mp-1079844

Elements

Sites

Density

13.2813

g/cm³

Volume

185.28

Å³

Cell a

7.2321

Cell b

7.2321

Cell c

4.0905

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
14.14	6.2632	2.9	(1,0,-1,0)
21.73	4.0905	4.9	(0,0,0,1)
24.62	3.6161	23.4	(2,-1,-1,0)
26.02	3.4248	4.7	(1,0,-1,1)
28.50	3.1316	15.9	(2,0,-2,0)
33.06	2.7092	75.8	(2,-1,-1,1)
36.12	2.4866	100.0	(2,0,-2,1)
38.01	2.3673	26.8	(3,-1,-2,0)
43.34	2.0877	26.4	(3,0,-3,0)
44.20	2.0489	24.9	(3,-1,-2,1)
44.29	2.0452	25.6	(0,0,0,2)
50.48	1.8080	10.4	(4,-2,-2,0)
51.32	1.7802	6.7	(2,-1,-1,2)
52.69	1.7371	13.6	(4,-1,-3,0)
53.51	1.7124	5.8	(2,0,-2,2)
57.65	1.5989	21.3	(4,-1,-3,1)
59.75	1.5476	14.4	(3,-1,-2,2)
63.70	1.4610	17.1	(3,0,-3,2)
64.89	1.4369	1.6	(5,-2,-3,0)
68.67	1.3667	4.5	(5,-1,-4,0)
68.67	1.3667	2.3	(5,-4,-1,0)
69.31	1.3557	23.1	(5,-2,-3,1)
69.38	1.3546	8.1	(4,-2,-2,2)
71.22	1.3240	11.4	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

-1.00762

eV/atom

Energy/atom

-46.76675

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-46.7668

eV/atom

Volume/atom

20.59

Å³

c/a Ratio

0.5656

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Th · 0.333

Element Family

Actinide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

3.8608

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.957%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3685

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.067

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Th-rich Multi-Component

Matrix Element

Th · 0.333

Related Tasks

Related computation task IDs (5)

aaadnevm aaadsqdo aaaemlph aaaeucky aaafiwal

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079844

Reference Citation

The crystal structure and related material properties of ThGaIr were obtained from the Materials Project database (MP-ID: mp-1079844, 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…

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Raw CIF Data

# generated using pymatgen
data_ThGaIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.23211436
_cell_length_b   7.23211436
_cell_length_c   4.09048859
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999838
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThGaIr
_chemical_formula_sum   'Th3 Ga3 Ir3'
_cell_volume   185.28335010
_cell_formula_units_Z   3
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
  Th  Th0  1  0.41527318  0.41527318  0.50000000  1.0
  Th  Th1  1  0.58472682  -0.00000000  0.50000000  1.0
  Th  Th2  1  -0.00000000  0.58472682  0.50000000  1.0
  Ga  Ga3  1  0.76723560  0.76723560  0.00000000  1.0
  Ga  Ga4  1  0.23276440  -0.00000000  0.00000000  1.0
  Ga  Ga5  1  -0.00000000  0.23276440  -0.00000000  1.0
  Ir  Ir6  1  0.66666700  0.33333300  0.00000000  1.0
  Ir  Ir7  1  0.33333300  0.66666700  -0.00000000  1.0
  Ir  Ir8  1  -0.00000000  0.00000000  0.50000000  1.0

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