ThGaNi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079601 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

ThGaNi

MP-ID

mp-1079601

Elements

Sites

Density

10.5033

g/cm³

Volume

170.96

Å³

Cell a

6.9989

Cell b

6.9989

Cell c

4.0300

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
14.61	6.0612	2.1	(1,-1,0,0)
14.61	6.0612	4.1	(1,0,-1,0)
22.06	4.0300	19.8	(0,0,0,1)
25.45	3.4995	26.1	(2,-1,-1,0)
26.56	3.3559	8.5	(1,0,-1,1)
29.47	3.0306	32.0	(2,0,-2,0)
33.93	2.6423	68.9	(2,-1,-1,1)
33.93	2.6423	34.5	(1,1,-2,1)
37.12	2.4222	100.0	(2,0,-2,1)
39.33	2.2909	31.5	(3,-1,-2,0)
39.33	2.2909	15.8	(2,1,-3,0)
44.86	2.0204	11.1	(3,0,-3,0)
44.99	2.0150	25.8	(0,0,0,2)
45.55	1.9916	9.4	(3,-1,-2,1)
52.28	1.7497	5.4	(4,-2,-2,0)
52.40	1.7462	8.1	(2,-1,-1,2)
54.59	1.6811	24.0	(4,-1,-3,0)
54.70	1.6780	12.0	(2,0,-2,2)
57.41	1.6050	2.6	(4,-2,-2,1)
59.59	1.5515	44.1	(4,-1,-3,1)
61.16	1.5153	1.5	(4,0,-4,0)
61.26	1.5130	25.9	(3,-1,-2,2)
65.41	1.4267	7.0	(3,0,-3,2)
67.34	1.3905	2.1	(5,-2,-3,0)

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Energy Properties

Formation Energy/atom

-0.63990

eV/atom

Energy/atom

-6.04726

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.9434

eV/atom

Volume/atom

19.00

Å³

c/a Ratio

0.5758

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

1.4201

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.555%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2671

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.889

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)

aaadnamm aaadsxnv aaaelyik aaaetzsc aaafivyx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079601

Reference Citation

The crystal structure and related material properties of ThGaNi were obtained from the Materials Project database (MP-ID: mp-1079601, 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_ThGaNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.99891587
_cell_length_b   6.99891587
_cell_length_c   4.02999123
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000365
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThGaNi
_chemical_formula_sum   'Th3 Ga3 Ni3'
_cell_volume   170.96069021
_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  -0.00000000  0.42064971  0.50000000  1.0
  Th  Th1  1  0.57935029  0.57935029  0.50000000  1.0
  Th  Th2  1  0.42064971  -0.00000000  0.50000000  1.0
  Ga  Ga3  1  0.00000000  0.76753446  -0.00000000  1.0
  Ga  Ga4  1  0.23246554  0.23246554  0.00000000  1.0
  Ga  Ga5  1  0.76753446  0.00000000  0.00000000  1.0
  Ni  Ni6  1  0.33333300  0.66666700  -0.00000000  1.0
  Ni  Ni7  1  0.66666700  0.33333300  -0.00000000  1.0
  Ni  Ni8  1  -0.00000000  0.00000000  0.50000000  1.0

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