Th10AgSn6Se

High-Entropy Materials HEA

MP-ID: mp-3296023 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Th10AgSn6Se

MP-ID

mp-3296023

Elements

Sites

Density

10.2187

g/cm³

Volume

523.17

Å³

Cell a

9.5802

Cell b

9.5802

Cell c

6.5821

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
18.52	4.7901	2.1	(2,-1,-1,0)
21.42	4.1483	3.6	(2,0,-2,0)
21.42	4.1483	1.8	(0,2,-2,0)
22.96	3.8730	11.7	(2,-1,-1,1)
27.09	3.2910	6.8	(0,0,0,2)
28.46	3.1359	4.2	(3,-1,-2,0)
28.46	3.1359	8.3	(2,1,-3,0)
29.19	3.0592	7.6	(1,0,-1,2)
31.60	2.8310	48.5	(3,-1,-2,1)
31.60	2.8310	9.7	(1,-3,2,1)
32.37	2.7656	52.9	(3,0,-3,0)
32.37	2.7656	26.5	(0,3,-3,0)
33.02	2.7125	100.0	(2,-1,-1,2)
37.55	2.3950	1.0	(2,2,-4,0)
41.58	2.1722	3.2	(4,-1,-3,1)
41.58	2.1722	6.5	(3,1,-4,1)
43.64	2.0742	2.1	(4,0,-4,0)
43.64	2.0742	1.0	(0,4,-4,0)
45.47	1.9947	2.0	(2,-1,-1,3)
46.92	1.9365	10.2	(4,-2,-2,2)
46.92	1.9365	20.3	(2,2,-4,2)
48.26	1.8858	2.9	(4,-1,-3,2)
48.26	1.8858	1.4	(1,3,-4,2)
49.87	1.8285	7.7	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-0.76520

eV/atom

Energy/atom

-51.81504

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-51.8150

eV/atom

Volume/atom

29.06

Å³

c/a Ratio

0.6871

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

27.3010

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.416%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3857

smaller = more stable mixing

VEC

3.278

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)

aaahfnud

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296023

Reference Citation

The crystal structure and related material properties of Th10AgSn6Se were obtained from the Materials Project database (MP-ID: mp-3296023, 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_Th10AgSn6Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.58017244
_cell_length_b   9.58016994
_cell_length_c   6.58205754
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000517
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th10AgSn6Se
_chemical_formula_sum   'Th10 Ag1 Sn6 Se1'
_cell_volume   523.16516977
_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  0.27127467  0.00000000  0.74564948  1.0
  Th  Th1  1  0.72872533  0.00000000  0.25435052  1.0
  Th  Th2  1  0.00000000  0.27127467  0.74564948  1.0
  Th  Th3  1  0.00000000  0.72872533  0.25435052  1.0
  Th  Th4  1  0.72872533  0.72872533  0.74564948  1.0
  Th  Th5  1  0.27127467  0.27127467  0.25435052  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
  Ag  Ag10  1  0.00000000  0.00000000  0.00000000  1.0
  Sn  Sn11  1  0.61842432  0.00000000  0.75450058  1.0
  Sn  Sn12  1  0.38157568  0.00000000  0.24549942  1.0
  Sn  Sn13  1  0.00000000  0.61842432  0.75450058  1.0
  Sn  Sn14  1  1.00000000  0.38157568  0.24549942  1.0
  Sn  Sn15  1  0.38157568  0.38157568  0.75450058  1.0
  Sn  Sn16  1  0.61842432  0.61842432  0.24549942  1.0
  Se  Se17  1  0.00000000  0.00000000  0.50000000  1.0

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