Th4Ga24NiIr

High-Entropy Materials HEA

MP-ID: mp-3296263 · Space group: P-42m (#111)

Materials Project API

Basic Information

Formula

Th4Ga24NiIr

MP-ID

mp-3296263

Elements

Sites

Density

8.4183

g/cm³

Volume

562.65

Å³

Cell a

6.0782

Cell b

6.0782

Cell c

15.2293

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-42m

Point Group

-42m

Crystal System

Tetragonal

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
5.80	15.2293	28.1	(0,0,1)
11.62	7.6147	9.2	(0,0,2)
14.57	6.0782	1.6	(1,0,0)
15.70	5.6452	3.0	(1,0,1)
18.68	4.7504	2.3	(1,0,2)
20.67	4.2980	33.0	(1,1,0)
21.48	4.1364	6.4	(1,1,1)
22.82	3.8963	1.2	(1,0,3)
23.36	3.8073	5.6	(0,0,4)
23.77	3.7429	5.0	(1,1,2)
27.65	3.2266	1.1	(1,0,4)
29.32	3.0459	3.8	(0,0,5)
29.39	3.0391	20.5	(2,0,0)
31.39	2.8499	88.6	(1,1,4)
31.70	2.8226	100.0	(2,0,2)
32.89	2.7231	1.4	(1,0,5)
33.49	2.6760	4.7	(2,1,1)
34.39	2.6076	2.0	(2,0,3)
35.05	2.5600	10.0	(2,1,2)
35.36	2.5382	13.0	(0,0,6)
36.14	2.4851	4.6	(1,1,5)
37.53	2.3964	11.6	(2,1,3)
37.88	2.3752	49.3	(2,0,4)
40.79	2.2123	9.7	(2,1,4)

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Energy Properties

Formation Energy/atom

-0.42044

eV/atom

Energy/atom

-21.51607

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.5161

eV/atom

Volume/atom

18.75

Å³

c/a Ratio

2.5056

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0080

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 · 0.800

Element Family

PostTransition-Noble

Solute Fraction

0.200

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6739

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.6029

J/mol·K

Ω Parameter

1.1897

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.058%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1934

smaller = more stable mixing

VEC

3.300

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.171

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4861

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfodj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296263

Reference Citation

The crystal structure and related material properties of Th4Ga24NiIr were obtained from the Materials Project database (MP-ID: mp-3296263, 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_Th4Ga24NiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07823327
_cell_length_b   6.07823327
_cell_length_c   15.22933374
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th4Ga24NiIr
_chemical_formula_sum   'Th4 Ga24 Ni1 Ir1'
_cell_volume   562.64651194
_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
  Th  Th0  1  0.50000000  0.00000000  0.24052735  1.0
  Th  Th1  1  0.00000000  0.50000000  0.24279752  1.0
  Th  Th2  1  0.00000000  0.50000000  0.75720248  1.0
  Th  Th3  1  0.50000000  0.00000000  0.75947265  1.0
  Ga  Ga4  1  0.50000000  0.50000000  0.81550097  1.0
  Ga  Ga5  1  0.00000000  0.00000000  0.81550097  1.0
  Ga  Ga6  1  0.75615056  0.74384944  0.91489545  1.0
  Ga  Ga7  1  0.24474277  0.74474277  0.91483639  1.0
  Ga  Ga8  1  0.00000000  0.00000000  0.34353537  1.0
  Ga  Ga9  1  0.24384944  0.74384944  0.08510455  1.0
  Ga  Ga10  1  0.82930946  0.32930946  0.56971964  1.0
  Ga  Ga11  1  0.50000000  0.50000000  0.34353537  1.0
  Ga  Ga12  1  0.24384944  0.25615056  0.91489545  1.0
  Ga  Ga13  1  0.75525723  0.74474277  0.08516361  1.0
  Ga  Ga14  1  0.33105309  0.16894691  0.57021343  1.0
  Ga  Ga15  1  0.66894691  0.16894691  0.42978657  1.0
  Ga  Ga16  1  0.00000000  0.00000000  0.65646463  1.0
  Ga  Ga17  1  0.17069054  0.32930946  0.43028036  1.0
  Ga  Ga18  1  0.24474277  0.25525723  0.08516361  1.0
  Ga  Ga19  1  0.82930946  0.67069054  0.43028036  1.0
  Ga  Ga20  1  0.66894691  0.83105309  0.57021343  1.0
  Ga  Ga21  1  0.00000000  0.00000000  0.18449903  1.0
  Ga  Ga22  1  0.17069054  0.67069054  0.56971964  1.0
  Ga  Ga23  1  0.50000000  0.50000000  0.65646463  1.0
  Ga  Ga24  1  0.75525723  0.25525723  0.91483639  1.0
  Ga  Ga25  1  0.50000000  0.50000000  0.18449903  1.0
  Ga  Ga26  1  0.33105309  0.83105309  0.42978657  1.0
  Ga  Ga27  1  0.75615056  0.25615056  0.08510455  1.0
  Ni  Ni28  1  0.00000000  0.50000000  0.00000000  1.0
  Ir  Ir29  1  0.50000000  0.00000000  0.00000000  1.0

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