Th6ZnGa5Pd6

High-Entropy Materials HEA

MP-ID: mp-3294075 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Th6ZnGa5Pd6

MP-ID

mp-3294075

Elements

Sites

Density

10.6709

g/cm³

Volume

380.44

Å³

Cell a

7.2986

Cell b

7.2987

Cell c

8.2419

α Angle

90.01

β Angle

89.99

γ Angle

119.94

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

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
14.00	6.3244	6.1	(0,1,-1,0)
14.00	6.3244	6.1	(1,0,-1,0)
14.02	6.3190	6.5	(1,-1,0,0)
21.56	4.1209	47.4	(0,0,0,2)
24.37	3.6524	24.3	(1,1,-2,0)
24.39	3.6493	26.5	(1,-2,1,0)
24.39	3.6493	26.5	(2,-1,-1,0)
28.22	3.1622	30.0	(0,2,-2,0)
28.22	3.1622	30.0	(2,0,-2,0)
28.25	3.1595	29.4	(2,-2,0,0)
32.76	2.7334	62.2	(1,1,-2,2)
32.76	2.7334	62.2	(1,1,-2,-2)
32.78	2.7323	63.3	(1,-2,1,2)
32.78	2.7323	63.3	(2,-1,-1,2)
32.78	2.7318	63.3	(1,-2,1,-2)
32.78	2.7318	63.3	(2,-1,-1,-2)
35.79	2.5088	63.8	(0,2,-2,-2)
35.79	2.5088	63.8	(2,0,-2,2)
35.79	2.5086	63.8	(0,2,-2,2)
35.79	2.5086	63.8	(2,0,-2,-2)
35.81	2.5076	62.7	(2,-2,0,2)
35.82	2.5072	62.7	(2,-2,0,-2)
37.62	2.3910	25.9	(1,2,-3,0)
37.62	2.3910	25.9	(2,1,-3,0)

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Energy Properties

Formation Energy/atom

-0.82798

eV/atom

Energy/atom

-36.64680

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.6468

eV/atom

Volume/atom

21.14

Å³

c/a Ratio

1.1292

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0208

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

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

1.2449

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.811%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3694

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.985

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9008

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkxf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294075

Reference Citation

The crystal structure and related material properties of Th6ZnGa5Pd6 were obtained from the Materials Project database (MP-ID: mp-3294075, 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_Th6ZnGa5Pd6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.29863271
_cell_length_b   7.29867709
_cell_length_c   8.24187629
_cell_angle_alpha   90.00926338
_cell_angle_beta   89.99064479
_cell_angle_gamma   119.94403017
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th6ZnGa5Pd6
_chemical_formula_sum   'Th6 Zn1 Ga5 Pd6'
_cell_volume   380.44075611
_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  0.58419321  0.58418968  0.25148257  1.0
  Th  Th1  1  0.00069251  0.41521943  0.74906073  1.0
  Th  Th2  1  0.41522032  0.00069331  0.25094172  1.0
  Th  Th3  1  0.00068891  0.41521695  0.25093469  1.0
  Th  Th4  1  0.41521411  0.00068862  0.74906496  1.0
  Th  Th5  1  0.58419126  0.58419658  0.74851781  1.0
  Zn  Zn6  1  0.23848202  0.23848480  0.49999657  1.0
  Ga  Ga7  1  0.76794359  0.00290112  0.49998995  1.0
  Ga  Ga8  1  0.00289910  0.76793534  0.50000155  1.0
  Ga  Ga9  1  0.75827801  0.00071647  0.00000576  1.0
  Ga  Ga10  1  0.23859862  0.23859871  0.00000167  1.0
  Ga  Ga11  1  0.00071484  0.75827762  0.99999805  1.0
  Pd  Pd12  1  0.33298285  0.66891594  0.50001122  1.0
  Pd  Pd13  1  0.99650967  0.99650952  0.75334242  1.0
  Pd  Pd14  1  0.99651343  0.99650597  0.24666204  1.0
  Pd  Pd15  1  0.33267573  0.66529236  0.00002703  1.0
  Pd  Pd16  1  0.66890614  0.33298475  0.49998703  1.0
  Pd  Pd17  1  0.66529567  0.33267285  0.99997423  1.0

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