Th6Ga6PdPt5

High-Entropy Materials HEA

MP-ID: mp-3296425 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Th6Ga6PdPt5

MP-ID

mp-3296425

Elements

Sites

Density

12.5777

g/cm³

Volume

381.86

Å³

Cell a

7.3259

Cell b

7.3259

Cell c

8.2159

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
13.96	6.3444	8.6	(1,0,-1,0)
17.66	5.0215	1.3	(1,0,-1,1)
21.63	4.1079	3.6	(0,0,0,2)
24.30	3.6630	21.3	(2,-1,-1,0)
25.84	3.4482	2.8	(1,0,-1,2)
28.13	3.1722	13.8	(2,0,-2,0)
32.76	2.7339	86.8	(2,-1,-1,2)
35.76	2.5108	100.0	(2,0,-2,2)
37.51	2.3980	30.5	(3,-1,-2,0)
42.76	2.1148	26.7	(3,0,-3,0)
43.71	2.0710	14.7	(3,-1,-2,2)
43.71	2.0710	7.3	(3,-2,-1,2)
44.09	2.0540	25.8	(0,0,0,4)
49.79	1.8315	3.4	(2,2,-4,0)
49.79	1.8315	6.8	(4,-2,-2,0)
50.97	1.7915	6.1	(2,-1,-1,4)
51.97	1.7596	16.3	(4,-1,-3,0)
53.12	1.7241	5.0	(2,0,-2,4)
56.93	1.6175	14.9	(4,-1,-3,2)
56.93	1.6175	7.4	(4,-3,-1,2)
59.23	1.5600	5.4	(2,1,-3,4)
59.23	1.5600	10.8	(3,-1,-2,4)
63.10	1.4734	17.1	(3,0,-3,4)
67.67	1.3845	4.3	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

-1.10563

eV/atom

Energy/atom

-44.98937

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-44.9894

eV/atom

Volume/atom

21.21

Å³

c/a Ratio

1.1215

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0233

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

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

1.3786

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.496%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3952

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.104

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9008

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfojp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296425

Reference Citation

The crystal structure and related material properties of Th6Ga6PdPt5 were obtained from the Materials Project database (MP-ID: mp-3296425, 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_Th6Ga6PdPt5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.32590448
_cell_length_b   7.32590452
_cell_length_c   8.21588745
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999531
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th6Ga6PdPt5
_chemical_formula_sum   'Th6 Ga6 Pd1 Pt5'
_cell_volume   381.86305231
_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  0.41793518  0.41793063  0.75000000  1.0
  Th  Th1  1  0.99999345  0.58206482  0.75000000  1.0
  Th  Th2  1  0.58206937  0.00000655  0.75000000  1.0
  Th  Th3  1  0.58552645  0.00000260  0.25000000  1.0
  Th  Th4  1  0.99999740  0.58552385  0.25000000  1.0
  Th  Th5  1  0.41447615  0.41447355  0.25000000  1.0
  Ga  Ga6  1  0.23814525  0.00001639  0.99923253  1.0
  Ga  Ga7  1  0.76187015  0.76185475  0.99923253  1.0
  Ga  Ga8  1  0.99998361  0.23812985  0.99923253  1.0
  Ga  Ga9  1  0.76187015  0.76185475  0.50076747  1.0
  Ga  Ga10  1  0.23814525  0.00001639  0.50076747  1.0
  Ga  Ga11  1  0.99998361  0.23812985  0.50076747  1.0
  Pd  Pd12  1  0.00000000  0.00000000  0.75000000  1.0
  Pt  Pt13  1  0.66666700  0.33333300  0.00076448  1.0
  Pt  Pt14  1  0.66666700  0.33333300  0.49923552  1.0
  Pt  Pt15  1  0.33333300  0.66666700  0.49919203  1.0
  Pt  Pt16  1  0.33333300  0.66666700  0.00080797  1.0
  Pt  Pt17  1  0.00000000  0.00000000  0.25000000  1.0

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