Th10Sn6AsAu

High-Entropy Materials HEA

MP-ID: mp-3294699 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Th10Sn6AsAu

MP-ID

mp-3294699

Elements

Sites

Density

10.4508

g/cm³

Volume

525.06

Å³

Cell a

9.5848

Cell b

9.5848

Cell c

6.5995

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

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
17.17	5.1658	1.2	(1,0,-1,1)
18.51	4.7924	4.8	(2,-1,-1,0)
21.41	4.1503	3.1	(2,0,-2,0)
22.93	3.8778	10.9	(2,-1,-1,1)
27.02	3.2997	5.4	(0,0,0,2)
28.45	3.1374	10.3	(3,-1,-2,0)
29.12	3.0663	5.6	(1,0,-1,2)
31.58	2.8335	42.1	(2,1,-3,1)
31.58	2.8335	21.1	(3,-1,-2,1)
32.36	2.7669	72.6	(3,0,-3,0)
32.96	2.7178	100.0	(2,-1,-1,2)
37.53	2.3962	2.4	(4,-2,-2,0)
39.64	2.2737	1.2	(3,-1,-2,2)
41.54	2.1737	8.8	(4,-1,-3,1)
43.62	2.0752	4.4	(4,0,-4,0)
45.36	1.9993	1.8	(2,-1,-1,3)
46.86	1.9389	30.5	(4,-2,-2,2)
48.20	1.8881	2.6	(4,-1,-3,2)
49.84	1.8297	15.4	(5,-2,-3,1)
50.38	1.8114	9.8	(5,-1,-4,0)
50.68	1.8012	17.1	(3,-1,-2,3)
52.06	1.7567	10.2	(4,0,-4,2)
55.71	1.6499	9.8	(0,0,0,4)
57.71	1.5975	3.8	(6,-3,-3,0)

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Energy Properties

Formation Energy/atom

-0.79985

eV/atom

Energy/atom

-53.49553

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-53.4955

eV/atom

Volume/atom

29.17

Å³

c/a Ratio

0.6885

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0127

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Th · 0.556

Element Family

Actinide

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

12.1438

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.416%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3994

smaller = more stable mixing

VEC

3.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.026

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflvf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294699

Reference Citation

The crystal structure and related material properties of Th10Sn6AsAu were obtained from the Materials Project database (MP-ID: mp-3294699, 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_Th10Sn6AsAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.58480686
_cell_length_b   9.58480698
_cell_length_c   6.59948704
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999958
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th10Sn6AsAu
_chemical_formula_sum   'Th10 Sn6 As1 Au1'
_cell_volume   525.05832793
_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  0.26503134  0.00000000  0.74463476  1.0
  Th  Th1  1  0.73496866  0.00000000  0.25536524  1.0
  Th  Th2  1  0.00000000  0.26503134  0.74463476  1.0
  Th  Th3  1  1.00000000  0.73496866  0.25536524  1.0
  Th  Th4  1  0.73496866  0.73496866  0.74463476  1.0
  Th  Th5  1  0.26503134  0.26503134  0.25536524  1.0
  Th  Th6  1  0.33333300  0.66666700  0.50000000  1.0
  Th  Th7  1  0.66666700  0.33333300  0.50000000  1.0
  Th  Th8  1  0.66666700  0.33333300  0.00000000  1.0
  Th  Th9  1  0.33333300  0.66666700  0.00000000  1.0
  Sn  Sn10  1  0.61527688  0.00000000  0.75312180  1.0
  Sn  Sn11  1  0.38472312  0.00000000  0.24687820  1.0
  Sn  Sn12  1  0.00000000  0.61527688  0.75312180  1.0
  Sn  Sn13  1  0.00000000  0.38472312  0.24687820  1.0
  Sn  Sn14  1  0.38472312  0.38472312  0.75312180  1.0
  Sn  Sn15  1  0.61527688  0.61527688  0.24687820  1.0
  As  As16  1  0.00000000  0.00000000  0.50000000  1.0
  Au  Au17  1  0.00000000  0.00000000  0.00000000  1.0

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