Th10Sn5Bi2Sb

High-Entropy Materials HEA

MP-ID: mp-3296725 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Th10Sn5Bi2Sb

MP-ID

mp-3296725

Elements

Sites

Density

10.5860

g/cm³

Volume

541.74

Å³

Cell a

9.7321

Cell b

9.7329

Cell c

6.6039

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
10.50	8.4292	1.1	(0,1,-1,0)
13.41	6.6039	1.0	(0,0,0,1)
18.23	4.8665	2.3	(1,1,-2,0)
21.08	4.2146	1.7	(0,2,-2,0)
21.08	4.2142	1.6	(2,0,-2,0)
22.70	3.9177	5.9	(1,1,-2,1)
22.70	3.9174	4.0	(2,-1,-1,1)
25.07	3.5525	1.0	(2,0,-2,1)
27.00	3.3020	11.3	(0,0,0,2)
28.01	3.1859	3.4	(1,2,-3,0)
28.01	3.1858	2.2	(2,1,-3,0)
28.01	3.1858	2.2	(2,-3,1,0)
28.01	3.1856	5.1	(3,-1,-2,0)
29.04	3.0745	5.0	(1,0,-1,2)
31.17	2.8694	32.5	(1,2,-3,1)
31.17	2.8694	23.6	(2,1,-3,1)
31.17	2.8692	23.6	(3,-1,-2,1)
31.85	2.8097	42.2	(0,3,-3,0)
31.85	2.8095	89.8	(3,0,-3,0)
32.78	2.7324	100.0	(1,1,-2,2)
32.78	2.7323	54.0	(2,-1,-1,2)
36.94	2.4332	1.3	(2,2,-4,0)
40.95	2.2038	3.3	(1,3,-4,1)
40.95	2.2038	3.3	(1,-4,3,1)

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Energy Properties

Formation Energy/atom

-0.72837

eV/atom

Energy/atom

-56.35028

eV/atom

Energy above Hull

0.0004

eV/atom

Uncorrected Energy

-56.3503

eV/atom

Volume/atom

30.10

Å³

c/a Ratio

0.6786

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

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

521.9862

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.360%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3418

smaller = more stable mixing

VEC

3.056

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.025

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7842

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfovd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296725

Reference Citation

The crystal structure and related material properties of Th10Sn5Bi2Sb were obtained from the Materials Project database (MP-ID: mp-3296725, 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_Th10Sn5Bi2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.73207716
_cell_length_b   9.73292407
_cell_length_c   6.60393322
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99711480
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th10Sn5Bi2Sb
_chemical_formula_sum   'Th10 Sn5 Bi2 Sb1'
_cell_volume   541.74487189
_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  0.00474056  0.72687642  0.75000000  1.0
  Th  Th1  1  0.27786414  0.27312358  0.75000000  1.0
  Th  Th2  1  0.33429590  0.66966718  0.49663197  1.0
  Th  Th3  1  0.66463072  0.33033282  0.49663197  1.0
  Th  Th4  1  0.72179280  0.72182304  0.25000000  1.0
  Th  Th5  1  0.72015155  0.00000000  0.75000000  1.0
  Th  Th6  1  0.99997076  0.27817696  0.25000000  1.0
  Th  Th7  1  0.27855298  1.00000000  0.25000000  1.0
  Th  Th8  1  0.33429590  0.66966718  0.00336803  1.0
  Th  Th9  1  0.66463072  0.33033282  0.00336803  1.0
  Sn  Sn10  1  0.61859105  1.00000000  0.25000000  1.0
  Sn  Sn11  1  0.38127434  0.38199655  0.25000000  1.0
  Sn  Sn12  1  0.99886295  1.00000000  0.00103944  1.0
  Sn  Sn13  1  0.99927779  0.61800345  0.25000000  1.0
  Sn  Sn14  1  0.99886295  1.00000000  0.49896056  1.0
  Bi  Bi15  1  0.61751176  0.61664260  0.75000000  1.0
  Bi  Bi16  1  0.00086916  0.38335740  0.75000000  1.0
  Sb  Sb17  1  0.38382195  0.00000000  0.75000000  1.0

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