Th10CdSn6Sb

High-Entropy Materials HEA

MP-ID: mp-3296797 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Th10CdSn6Sb

MP-ID

mp-3296797

Elements

Sites

Density

10.1211

g/cm³

Volume

535.98

Å³

Cell a

9.6768

Cell b

9.6768

Cell c

6.6093

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
18.34	4.8384	1.4	(1,1,-2,0)
21.20	4.1902	3.7	(2,0,-2,0)
22.78	3.9041	12.3	(2,-1,-1,1)
26.98	3.3046	5.7	(0,0,0,2)
28.17	3.1675	7.7	(3,-1,-2,0)
29.05	3.0743	4.6	(1,0,-1,2)
31.32	2.8564	43.5	(3,-1,-2,1)
32.04	2.7935	87.1	(3,0,-3,0)
32.82	2.7289	100.0	(2,-1,-1,2)
41.17	2.1927	4.8	(4,-1,-3,1)
41.17	2.1927	4.8	(3,-4,1,1)
42.37	2.1334	1.7	(3,0,-3,2)
43.18	2.0951	1.5	(4,0,-4,0)
45.22	2.0050	2.1	(2,-1,-1,3)
46.52	1.9520	10.6	(4,-2,-2,2)
46.52	1.9520	21.1	(2,2,-4,2)
47.85	1.9011	3.3	(4,-1,-3,2)
49.37	1.8461	12.4	(5,-2,-3,1)
49.87	1.8287	4.4	(5,-1,-4,0)
50.46	1.8086	11.8	(3,-1,-2,3)
51.66	1.7695	5.2	(4,0,-4,2)
51.66	1.7695	2.6	(0,4,-4,2)
55.62	1.6523	9.3	(0,0,0,4)
57.11	1.6128	2.5	(6,-3,-3,0)

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Energy Properties

Formation Energy/atom

-0.66754

eV/atom

Energy/atom

-52.28093

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-52.2809

eV/atom

Volume/atom

29.78

Å³

c/a Ratio

0.6830

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0166

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

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

9.4426

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.899%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3235

smaller = more stable mixing

VEC

3.389

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.274

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoxx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296797

Reference Citation

The crystal structure and related material properties of Th10CdSn6Sb were obtained from the Materials Project database (MP-ID: mp-3296797, 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_Th10CdSn6Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.67679931
_cell_length_b   9.67679828
_cell_length_c   6.60926263
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000006
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th10CdSn6Sb
_chemical_formula_sum   'Th10 Cd1 Sn6 Sb1'
_cell_volume   535.97812271
_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  0.00000000  0.71964049  0.74813974  1.0
  Th  Th1  1  0.28035951  0.28035951  0.74813974  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  0.71964049  0.71964049  0.25186026  1.0
  Th  Th5  1  0.71964049  1.00000000  0.74813974  1.0
  Th  Th6  1  1.00000000  0.28035951  0.25186026  1.0
  Th  Th7  1  0.28035951  0.00000000  0.25186026  1.0
  Th  Th8  1  0.33333300  0.66666700  0.00000000  1.0
  Th  Th9  1  0.66666700  0.33333300  0.00000000  1.0
  Cd  Cd10  1  0.00000000  0.00000000  0.00000000  1.0
  Sn  Sn11  1  0.62235698  0.62235698  0.75313827  1.0
  Sn  Sn12  1  0.00000000  0.37764302  0.75313827  1.0
  Sn  Sn13  1  0.37764302  1.00000000  0.75313827  1.0
  Sn  Sn14  1  0.62235698  0.00000000  0.24686173  1.0
  Sn  Sn15  1  0.37764302  0.37764302  0.24686173  1.0
  Sn  Sn16  1  1.00000000  0.62235698  0.24686173  1.0
  Sb  Sb17  1  0.00000000  0.00000000  0.50000000  1.0

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