ThGaPt

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079168 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

ThGaPt

MP-ID

mp-1079168

Elements

Sites

Density

12.9424

g/cm³

Volume

191.24

Å³

Cell a

7.3356

Cell b

7.3356

Cell c

4.1037

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
13.94	6.3528	1.5	(1,-1,0,0)
13.94	6.3528	3.0	(1,0,-1,0)
21.66	4.1037	6.2	(0,0,0,1)
24.27	3.6678	30.1	(2,-1,-1,0)
25.85	3.4471	7.3	(1,0,-1,1)
28.09	3.1764	6.9	(2,-2,0,0)
28.09	3.1764	13.7	(2,0,-2,0)
32.75	2.7347	100.0	(2,-1,-1,1)
35.75	2.5119	44.2	(2,-2,0,1)
35.75	2.5119	88.5	(2,0,-2,1)
37.45	2.4011	34.8	(3,-1,-2,0)
42.70	2.1176	37.4	(3,0,-3,0)
43.68	2.0724	33.2	(3,-1,-2,1)
44.14	2.0519	33.3	(0,0,0,2)
49.72	1.8339	13.7	(4,-2,-2,0)
51.00	1.7907	5.7	(2,-1,-1,2)
51.00	1.7907	2.9	(1,1,-2,2)
51.89	1.7620	6.2	(4,-3,-1,0)
51.89	1.7620	12.4	(4,-1,-3,0)
53.14	1.7235	2.5	(2,-2,0,2)
53.14	1.7235	5.0	(2,0,-2,2)
54.83	1.6743	1.4	(4,-2,-2,1)
56.87	1.6190	8.9	(4,-3,-1,1)
56.87	1.6190	17.9	(4,-1,-3,1)

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Energy Properties

Formation Energy/atom

-1.06138

eV/atom

Energy/atom

-6.56574

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-46.6188

eV/atom

Volume/atom

21.25

Å³

c/a Ratio

0.5594

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

1.4116

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.438%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4002

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.617

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)

aaadneiw aaadspzx aaaemtiw aaaerjku aaafixwa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079168

Reference Citation

The crystal structure and related material properties of ThGaPt were obtained from the Materials Project database (MP-ID: mp-1079168, 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_ThGaPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.33556981
_cell_length_b   7.33556981
_cell_length_c   4.10371957
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000926
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThGaPt
_chemical_formula_sum   'Th3 Ga3 Pt3'
_cell_volume   191.23878467
_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  0.41501464  0.41501464  0.50000000  1.0
  Th  Th1  1  0.58498536  0.00000000  0.50000000  1.0
  Th  Th2  1  0.00000000  0.58498536  0.50000000  1.0
  Ga  Ga3  1  0.76063684  0.76063684  0.00000000  1.0
  Ga  Ga4  1  0.23936316  0.00000000  0.00000000  1.0
  Ga  Ga5  1  0.00000000  0.23936316  -0.00000000  1.0
  Pt  Pt6  1  0.66666700  0.33333300  -0.00000000  1.0
  Pt  Pt7  1  0.33333300  0.66666700  -0.00000000  1.0
  Pt  Pt8  1  0.00000000  -0.00000000  0.50000000  1.0

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