Th10Si2(SnBi)3

High-Entropy Materials HEA

MP-ID: mp-3296690 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Th10Si2(SnBi)3

MP-ID

mp-3296690

Elements

Sites

Density

10.5518

g/cm³

Volume

528.70

Å³

Cell a

9.6278

Cell b

9.6278

Cell c

6.5861

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

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
10.61	8.3379	4.1	(0,1,-1,0)
10.61	8.3379	4.1	(1,0,-1,0)
10.61	8.3379	4.1	(1,-1,0,0)
13.44	6.5861	6.0	(0,0,0,1)
18.43	4.8139	2.0	(1,1,-2,0)
18.43	4.8139	2.0	(1,-2,1,0)
18.43	4.8139	2.0	(2,-1,-1,0)
21.31	4.1690	5.6	(0,2,-2,0)
21.31	4.1690	5.6	(2,0,-2,0)
21.31	4.1690	5.6	(2,-2,0,0)
22.88	3.8864	3.6	(1,1,-2,1)
22.88	3.8864	3.6	(1,-2,1,1)
22.88	3.8864	3.6	(2,-1,-1,1)
25.28	3.5226	1.0	(0,2,-2,1)
25.28	3.5226	1.0	(2,0,-2,1)
25.28	3.5226	1.0	(2,-2,0,1)
27.08	3.2930	43.5	(0,0,0,2)
28.32	3.1514	14.5	(1,2,-3,0)
28.32	3.1514	14.5	(2,1,-3,0)
28.32	3.1514	14.5	(1,-3,2,0)
28.32	3.1514	29.1	(3,-1,-2,0)
28.32	3.1514	14.5	(3,-2,-1,0)
29.16	3.0628	14.7	(0,1,-1,2)
29.16	3.0628	14.7	(1,0,-1,2)

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Energy Properties

Formation Energy/atom

-0.74956

eV/atom

Energy/atom

-56.41876

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-56.4188

eV/atom

Volume/atom

29.37

Å³

c/a Ratio

0.6841

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1679

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7102

J/mol·K

Ω Parameter

28.2091

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.401%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3332

smaller = more stable mixing

VEC

3.056

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.529

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8425

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfotu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296690

Reference Citation

The crystal structure and related material properties of Th10Si2(SnBi)3 were obtained from the Materials Project database (MP-ID: mp-3296690, 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_Th10Si2(SnBi)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.62777861
_cell_length_b   9.62778964
_cell_length_c   6.58608642
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99981641
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th10Si2(SnBi)3
_chemical_formula_sum   'Th10 Si2 Sn3 Bi3'
_cell_volume   528.70272374
_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  0.66667391  0.33333564  0.00384160  1.0
  Th  Th1  1  0.33333144  0.66667464  0.00384165  1.0
  Th  Th2  1  0.33333144  0.66667464  0.49615835  1.0
  Th  Th3  1  0.66667391  0.33333564  0.49615840  1.0
  Th  Th4  1  0.74415221  0.74415729  0.75000000  1.0
  Th  Th5  1  0.25584111  0.99998869  0.75000000  1.0
  Th  Th6  1  0.00000008  0.25584499  0.75000000  1.0
  Th  Th7  1  0.25633236  0.25634107  0.25000000  1.0
  Th  Th8  1  0.74365507  0.99999454  0.25000000  1.0
  Th  Th9  1  0.00001490  0.74366332  0.25000000  1.0
  Si  Si10  1  0.99999418  0.99999090  0.99915262  1.0
  Si  Si11  1  0.99999418  0.99999090  0.50084738  1.0
  Sn  Sn12  1  0.61072547  0.61074431  0.25000000  1.0
  Sn  Sn13  1  0.38926238  0.99999097  0.25000000  1.0
  Sn  Sn14  1  0.00002124  0.38927384  0.25000000  1.0
  Bi  Bi15  1  0.39149076  0.39149959  0.75000000  1.0
  Bi  Bi16  1  0.60849723  0.99999607  0.75000000  1.0
  Bi  Bi17  1  0.00000816  0.60850297  0.75000000  1.0

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