Th10ZnSn5Bi2

High-Entropy Materials HEA

MP-ID: mp-3296358 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Th10ZnSn5Bi2

MP-ID

mp-3296358

Elements

Sites

Density

10.5571

g/cm³

Volume

534.37

Å³

Cell a

9.6874

Cell b

9.6874

Cell c

6.5784

α Angle

89.96

β Angle

89.96

γ Angle

120.05

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
17.12	5.1784	2.4	(1,0,-1,1)
17.13	5.1772	1.6	(1,-1,0,1)
18.32	4.8437	3.2	(2,-1,-1,0)
18.33	4.8399	3.1	(1,1,-2,0)
21.19	4.1926	5.3	(2,0,-2,0)
22.79	3.9016	2.5	(2,-1,-1,1)
22.80	3.9008	6.5	(1,1,-2,1)
22.81	3.8993	7.3	(2,-1,-1,-1)
22.81	3.8993	7.3	(1,-2,1,1)
25.17	3.5376	1.4	(2,-2,0,1)
25.20	3.5339	2.6	(2,0,-2,-1)
27.11	3.2892	14.1	(0,0,0,2)
28.14	3.1714	8.1	(3,-2,-1,0)
28.15	3.1704	2.7	(3,-1,-2,0)
28.15	3.1704	2.7	(1,-3,2,0)
28.16	3.1686	4.4	(2,1,-3,0)
29.15	3.0632	2.0	(1,0,-1,2)
29.16	3.0624	4.8	(1,-1,0,2)
29.18	3.0609	2.2	(1,0,-1,-2)
31.31	2.8572	11.1	(3,-2,-1,1)
31.31	2.8569	16.0	(3,-1,-2,1)
31.32	2.8563	22.0	(3,-2,-1,-1)
31.32	2.8561	29.7	(2,1,-3,1)
31.33	2.8551	29.9	(3,-1,-2,-1)

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Energy Properties

Formation Energy/atom

-0.65045

eV/atom

Energy/atom

-55.33926

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-55.3393

eV/atom

Volume/atom

29.69

Å³

c/a Ratio

0.6791

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

1.0871

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0379

J/mol·K

Ω Parameter

450.5592

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.090%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3247

smaller = more stable mixing

VEC

3.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.028

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7842

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoha

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296358

Reference Citation

The crystal structure and related material properties of Th10ZnSn5Bi2 were obtained from the Materials Project database (MP-ID: mp-3296358, 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_Th10ZnSn5Bi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.68744087
_cell_length_b   9.68744052
_cell_length_c   6.57836147
_cell_angle_alpha   89.96431055
_cell_angle_beta   89.96431190
_cell_angle_gamma   120.05154032
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th10ZnSn5Bi2
_chemical_formula_sum   'Th10 Zn1 Sn5 Bi2'
_cell_volume   534.36789018
_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  0.00408936  0.72470588  0.76275378  1.0
  Th  Th1  1  0.27453968  0.27453968  0.76223383  1.0
  Th  Th2  1  0.33072371  0.66716314  0.49870916  1.0
  Th  Th3  1  0.66716314  0.33072371  0.49870916  1.0
  Th  Th4  1  0.72351638  0.72351638  0.23722040  1.0
  Th  Th5  1  0.72470588  0.00408936  0.76275378  1.0
  Th  Th6  1  0.00015480  0.27704680  0.23773781  1.0
  Th  Th7  1  0.27704680  0.00015480  0.23773781  1.0
  Th  Th8  1  0.33148085  0.66728374  0.00127655  1.0
  Th  Th9  1  0.66728374  0.33148085  0.00127655  1.0
  Zn  Zn10  1  0.99966225  0.99966225  0.00118411  1.0
  Sn  Sn11  1  0.00051911  0.38115466  0.74685186  1.0
  Sn  Sn12  1  0.38115466  0.00051911  0.74685186  1.0
  Sn  Sn13  1  0.61948998  0.99974469  0.25329946  1.0
  Sn  Sn14  1  0.38043740  0.38043740  0.25296958  1.0
  Sn  Sn15  1  0.99974469  0.61948998  0.25329946  1.0
  Bi  Bi16  1  0.61918963  0.61918963  0.74547231  1.0
  Bi  Bi17  1  0.99909692  0.99909692  0.49966554  1.0

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