Th6Ga6Pt5Rh

High-Entropy Materials HEA

MP-ID: mp-3292483 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Th6Ga6Pt5Rh

MP-ID

mp-3292483

Elements

Sites

Density

12.6014

g/cm³

Volume

380.68

Å³

Cell a

7.3273

Cell b

7.3272

Cell c

8.1874

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
10.81	8.1874	1.8	(0,0,0,1)
13.96	6.3456	16.2	(1,0,-1,0)
13.96	6.3456	8.1	(1,-1,0,0)
17.68	5.0156	2.1	(1,0,-1,1)
17.68	5.0155	1.0	(1,-1,0,1)
21.71	4.0937	11.0	(0,0,0,2)
24.29	3.6637	23.8	(1,1,-2,0)
24.29	3.6636	47.7	(2,-1,-1,0)
25.90	3.4400	6.1	(1,0,-1,2)
25.90	3.4400	3.1	(1,-1,0,2)
28.12	3.1728	12.9	(2,0,-2,0)
28.12	3.1728	12.9	(0,2,-2,0)
28.12	3.1728	12.9	(2,-2,0,0)
32.81	2.7300	94.2	(1,1,-2,2)
32.81	2.7300	94.2	(2,-1,-1,2)
32.81	2.7300	94.2	(1,-2,1,2)
35.81	2.5078	100.0	(2,0,-2,2)
35.81	2.5078	100.0	(0,2,-2,2)
35.81	2.5078	100.0	(2,-2,0,2)
37.50	2.3984	15.9	(2,1,-3,0)
37.50	2.3984	15.9	(1,2,-3,0)
37.50	2.3984	15.9	(3,-1,-2,0)
37.50	2.3984	15.9	(1,-3,2,0)
37.50	2.3984	15.9	(3,-2,-1,0)

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Energy Properties

Formation Energy/atom

-1.12405

eV/atom

Energy/atom

-45.07310

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-45.0731

eV/atom

Volume/atom

21.15

Å³

c/a Ratio

1.1174

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

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

1.2488

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3825

J/mol·K

Ω Parameter

1.5488

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.595%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4002

smaller = more stable mixing

VEC

4.944

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.037

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9008

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfinz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292483

Reference Citation

The crystal structure and related material properties of Th6Ga6Pt5Rh were obtained from the Materials Project database (MP-ID: mp-3292483, 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

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Raw CIF Data

# generated using pymatgen
data_Th6Ga6Pt5Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.32724654
_cell_length_b   7.32724462
_cell_length_c   8.18738506
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99916238
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th6Ga6Pt5Rh
_chemical_formula_sum   'Th6 Ga6 Pt5 Rh1'
_cell_volume   380.68083101
_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  0.41476909  0.41462032  0.75000000  1.0
  Th  Th1  1  0.99985165  0.58522942  0.75000000  1.0
  Th  Th2  1  0.58537882  0.00014863  0.75000000  1.0
  Th  Th3  1  0.58931516  0.99991643  0.25000000  1.0
  Th  Th4  1  0.00008393  0.58939868  0.25000000  1.0
  Th  Th5  1  0.41060056  0.41068439  0.25000000  1.0
  Ga  Ga6  1  0.23600264  0.99993705  0.00291690  1.0
  Ga  Ga7  1  0.76393252  0.76399498  0.00291688  1.0
  Ga  Ga8  1  0.00006180  0.23606498  0.00291706  1.0
  Ga  Ga9  1  0.76393252  0.76399498  0.49708312  1.0
  Ga  Ga10  1  0.23600264  0.99993705  0.49708310  1.0
  Ga  Ga11  1  0.00006180  0.23606498  0.49708294  1.0
  Pt  Pt12  1  0.66666867  0.33333381  0.99934852  1.0
  Pt  Pt13  1  0.00000169  0.00000131  0.75000000  1.0
  Pt  Pt14  1  0.66666867  0.33333381  0.50065148  1.0
  Pt  Pt15  1  0.33333410  0.66666872  0.50091822  1.0
  Pt  Pt16  1  0.33333410  0.66666872  0.99908178  1.0
  Rh  Rh17  1  0.00000065  0.00000074  0.25000000  1.0

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