ThGa2Ni3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292563 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

ThGa2Ni3

MP-ID

mp-3292563

Elements

Sites

Density

9.7942

g/cm³

Volume

278.51

Å³

Cell a

8.8777

Cell b

8.8777

Cell c

4.0804

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
20.00	4.4389	26.2	(2,-1,-1,0)
23.14	3.8442	1.2	(2,-2,0,0)
24.70	3.6042	31.0	(1,0,-1,1)
29.74	3.0040	12.6	(2,-1,-1,1)
30.77	2.9059	1.8	(3,-1,-2,0)
31.99	2.7980	70.0	(2,0,-2,1)
35.01	2.5628	15.6	(3,0,-3,0)
35.01	2.5628	31.3	(3,-3,0,0)
38.02	2.3670	100.0	(3,-1,-2,1)
40.65	2.2194	32.5	(4,-2,-2,0)
40.65	2.2194	16.3	(2,-4,2,0)
41.61	2.1702	44.2	(3,0,-3,1)
42.39	2.1324	4.0	(4,-1,-3,0)
44.40	2.0402	38.1	(0,0,0,2)
46.58	1.9497	6.8	(4,-2,-2,1)
46.58	1.9497	3.4	(2,-4,2,1)
47.29	1.9221	5.0	(4,0,-4,0)
48.15	1.8899	10.4	(4,-1,-3,1)
49.15	1.8538	4.0	(2,-1,-1,2)
49.15	1.8538	2.0	(1,-2,1,2)
51.83	1.7638	6.0	(5,-2,-3,0)
52.64	1.7388	1.3	(4,0,-4,1)
54.71	1.6777	12.4	(5,-1,-4,0)
56.87	1.6190	18.1	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-0.55234

eV/atom

Energy/atom

-22.60333

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.6033

eV/atom

Volume/atom

15.47

Å³

c/a Ratio

0.4596

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

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

Ni · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.8309

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.489%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2171

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.656

Family

Ni-based Alloy

Matrix Element

Ni · 0.500

Related Tasks

Related computation task IDs (1)

aaahfirb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292563

Reference Citation

The crystal structure and related material properties of ThGa2Ni3 were obtained from the Materials Project database (MP-ID: mp-3292563, 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_ThGa2Ni3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.87771576
_cell_length_b   8.87771523
_cell_length_c   4.08038927
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999827
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThGa2Ni3
_chemical_formula_sum   'Th3 Ga6 Ni9'
_cell_volume   278.50608116
_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  0.66666700  0.33333300  0.50000000  1.0
  Th  Th1  1  0.33333300  0.66666700  0.50000000  1.0
  Th  Th2  1  0.00000000  0.00000000  0.00000000  1.0
  Ga  Ga3  1  0.27468273  0.27468273  0.50000000  1.0
  Ga  Ga4  1  0.72531727  1.00000000  0.50000000  1.0
  Ga  Ga5  1  0.00000000  0.72531727  0.50000000  1.0
  Ga  Ga6  1  0.53392608  0.53392608  0.00000000  1.0
  Ga  Ga7  1  0.46607392  0.00000000  0.00000000  1.0
  Ga  Ga8  1  1.00000000  0.46607392  0.00000000  1.0
  Ni  Ni9  1  0.78829288  0.16585857  0.00000000  1.0
  Ni  Ni10  1  0.83414143  0.62243232  0.00000000  1.0
  Ni  Ni11  1  0.37756768  0.21170712  0.00000000  1.0
  Ni  Ni12  1  0.16585857  0.78829288  0.00000000  1.0
  Ni  Ni13  1  0.62243232  0.83414143  0.00000000  1.0
  Ni  Ni14  1  0.21170712  0.37756768  0.00000000  1.0
  Ni  Ni15  1  0.71572706  0.71572706  0.50000000  1.0
  Ni  Ni16  1  0.28427294  0.00000000  0.50000000  1.0
  Ni  Ni17  1  1.00000000  0.28427294  0.50000000  1.0

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