Th10Sn6HgAs

High-Entropy Materials HEA

MP-ID: mp-3292621 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Th10Sn6HgAs

MP-ID

mp-3292621

Elements

Sites

Density

10.4053

g/cm³

Volume

527.94

Å³

Cell a

9.5990

Cell b

9.5990

Cell c

6.6161

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
18.49	4.7995	4.1	(2,-1,-1,0)
21.38	4.1565	3.0	(2,0,-2,0)
22.89	3.8849	11.6	(2,-1,-1,1)
25.31	3.5196	1.3	(2,0,-2,1)
26.95	3.3080	5.0	(0,0,0,2)
28.41	3.1420	8.8	(3,-1,-2,0)
29.05	3.0736	4.8	(1,0,-1,2)
31.52	2.8382	18.9	(2,1,-3,1)
31.52	2.8382	37.7	(3,-1,-2,1)
32.31	2.7710	76.0	(3,0,-3,0)
32.88	2.7237	100.0	(2,-1,-1,2)
37.48	2.3998	2.2	(4,-2,-2,0)
39.56	2.2782	1.1	(3,-1,-2,2)
41.48	2.1772	7.5	(4,-1,-3,1)
41.48	2.1772	1.5	(3,-4,1,1)
43.55	2.0782	3.8	(4,0,-4,0)
45.25	2.0039	1.6	(2,-1,-1,3)
46.77	1.9425	20.3	(4,-2,-2,2)
46.77	1.9425	10.2	(2,-4,2,2)
48.10	1.8915	1.3	(4,-1,-3,2)
48.10	1.8915	1.3	(4,-3,-1,2)
49.76	1.8325	4.9	(3,2,-5,1)
49.76	1.8325	9.8	(5,-2,-3,1)
50.30	1.8140	8.0	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

-0.74324

eV/atom

Energy/atom

-53.37130

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-53.3713

eV/atom

Volume/atom

29.33

Å³

c/a Ratio

0.6893

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0119

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

13.8056

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.169%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3474

smaller = more stable mixing

VEC

3.278

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.865

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfith

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292621

Reference Citation

The crystal structure and related material properties of Th10Sn6HgAs were obtained from the Materials Project database (MP-ID: mp-3292621, 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_Th10Sn6HgAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.59898306
_cell_length_b   9.59898281
_cell_length_c   6.61607783
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999741
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th10Sn6HgAs
_chemical_formula_sum   'Th10 Sn6 Hg1 As1'
_cell_volume   527.93649861
_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  1.00000000  0.73053730  0.73660353  1.0
  Th  Th1  1  0.26946270  0.26946270  0.73660353  1.0
  Th  Th2  1  0.33333300  0.66666700  0.50000000  1.0
  Th  Th3  1  0.66666700  0.33333300  0.50000000  1.0
  Th  Th4  1  0.73053730  0.73053730  0.26339647  1.0
  Th  Th5  1  0.73053730  1.00000000  0.73660353  1.0
  Th  Th6  1  0.00000000  0.26946270  0.26339647  1.0
  Th  Th7  1  0.26946270  0.00000000  0.26339647  1.0
  Th  Th8  1  0.33333300  0.66666700  0.00000000  1.0
  Th  Th9  1  0.66666700  0.33333300  0.00000000  1.0
  Sn  Sn10  1  0.61734055  0.61734055  0.75628183  1.0
  Sn  Sn11  1  0.00000000  0.38265945  0.75628183  1.0
  Sn  Sn12  1  0.38265945  0.00000000  0.75628183  1.0
  Sn  Sn13  1  0.61734055  1.00000000  0.24371817  1.0
  Sn  Sn14  1  0.38265945  0.38265945  0.24371817  1.0
  Sn  Sn15  1  1.00000000  0.61734055  0.24371817  1.0
  Hg  Hg16  1  0.00000000  0.00000000  0.00000000  1.0
  As  As17  1  0.00000000  0.00000000  0.50000000  1.0

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