Th10AgSn6Br

High-Entropy Materials HEA

MP-ID: mp-3294134 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Th10AgSn6Br

MP-ID

mp-3294134

Elements

Sites

Density

10.1739

g/cm³

Volume

525.62

Å³

Cell a

6.5892

Cell b

9.5974

Cell c

9.5974

α Angle

120.00

β Angle

90.00

γ Angle

90.00

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	4.7987	1.5	(0,2,-2,-1)
21.38	4.1558	3.3	(0,2,-2,0)
21.38	4.1558	1.7	(0,0,0,2)
22.93	3.8791	12.6	(1,2,-3,-1)
27.06	3.2946	6.5	(2,0,-2,0)
28.41	3.1415	8.1	(0,3,-3,-1)
28.41	3.1415	1.6	(0,1,-1,-3)
29.16	3.0628	6.1	(2,1,-3,0)
31.55	2.8357	23.3	(1,3,-4,-1)
31.55	2.8357	23.3	(1,1,-2,-3)
32.31	2.7705	86.2	(0,3,-3,0)
32.98	2.7161	100.0	(2,2,-4,-1)
37.48	2.3994	1.1	(0,4,-4,-2)
41.50	2.1759	3.3	(1,4,-5,-1)
41.50	2.1759	6.6	(1,3,-4,1)
42.64	2.1204	1.3	(2,3,-5,0)
43.56	2.0779	2.2	(0,4,-4,0)
45.41	1.9972	2.2	(3,2,-5,-1)
46.84	1.9395	20.8	(2,4,-6,-2)
46.84	1.9395	10.4	(2,2,-4,-4)
47.69	1.9068	1.1	(0,3,-3,2)
48.18	1.8888	4.1	(2,4,-6,-1)
49.78	1.8317	4.4	(1,5,-6,-2)
49.78	1.8317	8.8	(1,3,-4,2)

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Energy Properties

Formation Energy/atom

-0.68666

eV/atom

Energy/atom

-51.67802

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-51.6780

eV/atom

Volume/atom

29.20

Å³

c/a Ratio

1.4565

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0060

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

27.0605

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.416%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4470

smaller = more stable mixing

VEC

3.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.444

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkzm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294134

Reference Citation

The crystal structure and related material properties of Th10AgSn6Br were obtained from the Materials Project database (MP-ID: mp-3294134, 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_Th10AgSn6Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58923936
_cell_length_b   9.59740557
_cell_length_c   9.59740413
_cell_angle_alpha   120.00000199
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th10AgSn6Br
_chemical_formula_sum   'Th10 Ag1 Sn6 Br1'
_cell_volume   525.62200320
_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  0.74583903  0.72093548  0.72093548  1.0
  Th  Th1  1  0.25416097  0.27906452  0.27906452  1.0
  Th  Th2  1  0.74583903  1.00000000  0.27906452  1.0
  Th  Th3  1  0.25416097  0.00000000  0.72093548  1.0
  Th  Th4  1  0.74583903  0.27906452  0.00000000  1.0
  Th  Th5  1  0.25416097  0.72093548  1.00000000  1.0
  Th  Th6  1  0.00000000  0.66666700  0.33333300  1.0
  Th  Th7  1  0.00000000  0.33333300  0.66666700  1.0
  Th  Th8  1  0.50000000  0.33333300  0.66666700  1.0
  Th  Th9  1  0.50000000  0.66666700  0.33333300  1.0
  Ag  Ag10  1  0.50000000  0.00000000  0.00000000  1.0
  Sn  Sn11  1  0.74907283  0.37789949  0.37789949  1.0
  Sn  Sn12  1  0.25092717  0.62210051  0.62210051  1.0
  Sn  Sn13  1  0.74907283  0.00000000  0.62210051  1.0
  Sn  Sn14  1  0.25092717  1.00000000  0.37789949  1.0
  Sn  Sn15  1  0.74907283  0.62210051  1.00000000  1.0
  Sn  Sn16  1  0.25092717  0.37789949  0.00000000  1.0
  Br  Br17  1  0.00000000  0.00000000  0.00000000  1.0

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