Th10CuSn4Bi3

High-Entropy Materials HEA

MP-ID: mp-3294790 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Th10CuSn4Bi3

MP-ID

mp-3294790

Elements

Sites

Density

10.8138

g/cm³

Volume

535.26

Å³

Cell a

9.6692

Cell b

9.6597

Cell c

6.6194

α Angle

90.03

β Angle

89.94

γ Angle

120.03

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

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
13.38	6.6194	1.2	(0,0,0,1)
17.07	5.1946	1.4	(1,0,-1,1)
17.08	5.1903	1.3	(0,1,-1,1)
18.35	4.8346	1.0	(2,-1,-1,0)
18.37	4.8298	1.9	(1,-2,1,0)
18.37	4.8298	1.9	(1,1,-2,0)
21.25	4.1814	1.9	(0,2,-2,0)
22.79	3.9027	7.3	(1,1,-2,1)
22.79	3.9022	4.3	(2,-1,-1,-1)
25.18	3.5362	2.5	(2,0,-2,-1)
26.94	3.3097	11.8	(0,0,0,2)
28.20	3.1648	3.0	(3,-2,-1,0)
28.20	3.1648	3.0	(3,-1,-2,0)
28.22	3.1626	5.3	(2,1,-3,0)
28.23	3.1613	3.8	(1,2,-3,0)
29.00	3.0789	2.8	(1,0,-1,2)
29.02	3.0769	3.0	(1,0,-1,-2)
31.32	2.8565	10.7	(3,-1,-2,1)
31.34	2.8544	20.5	(2,1,-3,1)
31.34	2.8541	20.8	(3,-1,-2,-1)
31.35	2.8531	27.2	(1,2,-3,1)
31.36	2.8529	10.6	(2,1,-3,-1)
31.36	2.8523	14.5	(1,2,-3,-1)
32.08	2.7903	100.0	(3,0,-3,0)

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Energy Properties

Formation Energy/atom

-0.64076

eV/atom

Energy/atom

-57.31248

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-57.3125

eV/atom

Volume/atom

29.74

Å³

c/a Ratio

0.6846

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0187

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

1.1200

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3116

J/mol·K

Ω Parameter

137.0323

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.322%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3365

smaller = more stable mixing

VEC

3.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.099

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8079

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflys

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294790

Reference Citation

The crystal structure and related material properties of Th10CuSn4Bi3 were obtained from the Materials Project database (MP-ID: mp-3294790, 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_Th10CuSn4Bi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.66919276
_cell_length_b   9.65968652
_cell_length_c   6.61942292
_cell_angle_alpha   90.03089550
_cell_angle_beta   89.93826382
_cell_angle_gamma   120.03256303
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th10CuSn4Bi3
_chemical_formula_sum   'Th10 Cu1 Sn4 Bi3'
_cell_volume   535.25552948
_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  0.00405983  0.73154780  0.76742112  1.0
  Th  Th1  1  0.27251204  0.26845220  0.76742112  1.0
  Th  Th2  1  0.33404842  0.67024375  0.49731185  1.0
  Th  Th3  1  0.66380667  0.32975625  0.49731185  1.0
  Th  Th4  1  0.72797141  0.72771293  0.23265756  1.0
  Th  Th5  1  0.72671641  0.00000000  0.76763908  1.0
  Th  Th6  1  0.00025847  0.27228707  0.23265756  1.0
  Th  Th7  1  0.27254158  1.00000000  0.23342650  1.0
  Th  Th8  1  0.33396401  0.66921168  0.00223705  1.0
  Th  Th9  1  0.66475333  0.33078832  0.00223705  1.0
  Cu  Cu10  1  0.99957309  1.00000000  0.00467401  1.0
  Sn  Sn11  1  0.38265186  0.00000000  0.74607728  1.0
  Sn  Sn12  1  0.61861575  1.00000000  0.25390070  1.0
  Sn  Sn13  1  0.38142401  0.38166846  0.25416359  1.0
  Sn  Sn14  1  0.99975554  0.61833154  0.25416359  1.0
  Bi  Bi15  1  0.61781290  0.61722339  0.74368363  1.0
  Bi  Bi16  1  0.00058951  0.38277661  0.74368363  1.0
  Bi  Bi17  1  0.99894516  1.00000000  0.49933483  1.0

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