Th10SnGe2Sb5

High-Entropy Materials HEA

MP-ID: mp-3296661 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Th10SnGe2Sb5

MP-ID

mp-3296661

Elements

Sites

Density

10.2737

g/cm³

Volume

516.11

Å³

Cell a

9.5574

Cell b

9.5574

Cell c

6.5192

α Angle

90.00

β Angle

90.00

γ Angle

119.92

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
18.55	4.7844	1.1	(1,1,-2,0)
18.57	4.7787	2.2	(2,-1,-1,0)
21.45	4.1418	3.3	(2,0,-2,0)
21.45	4.1418	3.3	(0,2,-2,0)
21.48	4.1368	3.3	(2,-2,0,0)
23.06	3.8571	5.6	(1,1,-2,1)
23.08	3.8541	11.4	(2,-1,-1,1)
27.36	3.2596	12.1	(0,0,0,2)
28.50	3.1319	4.8	(2,1,-3,0)
28.50	3.1319	4.8	(1,2,-3,0)
28.52	3.1293	9.4	(3,-1,-2,0)
28.54	3.1277	9.4	(3,-2,-1,0)
29.45	3.0332	11.0	(1,0,-1,2)
29.45	3.0327	5.5	(1,-1,0,2)
31.70	2.8231	37.7	(2,1,-3,1)
31.72	2.8211	37.5	(3,-1,-2,1)
31.73	2.8199	18.6	(3,-2,-1,1)
31.73	2.8199	18.6	(2,-3,1,1)
32.43	2.7612	73.1	(3,0,-3,0)
32.46	2.7579	36.9	(3,-3,0,0)
33.26	2.6938	50.1	(1,1,-2,2)
33.27	2.6928	100.0	(2,-1,-1,2)
37.65	2.3893	1.8	(4,-2,-2,0)
41.67	2.1674	4.9	(3,1,-4,1)

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Energy Properties

Formation Energy/atom

-0.94606

eV/atom

Energy/atom

-51.82241

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-51.8224

eV/atom

Volume/atom

28.67

Å³

c/a Ratio

0.6821

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0050

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

7.8806

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.589%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3627

smaller = more stable mixing

VEC

3.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.822

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7842

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfosr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296661

Reference Citation

The crystal structure and related material properties of Th10SnGe2Sb5 were obtained from the Materials Project database (MP-ID: mp-3296661, 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_Th10SnGe2Sb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.55735321
_cell_length_b   9.55735243
_cell_length_c   6.51917977
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.92085380
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th10SnGe2Sb5
_chemical_formula_sum   'Th10 Sn1 Ge2 Sb5'
_cell_volume   516.11280799
_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  0.66663429  0.33318595  0.99934342  1.0
  Th  Th1  1  0.33318595  0.66663429  0.99934342  1.0
  Th  Th2  1  0.33318595  0.66663429  0.50065658  1.0
  Th  Th3  1  0.66663429  0.33318595  0.50065658  1.0
  Th  Th4  1  0.73714684  0.73714684  0.75000000  1.0
  Th  Th5  1  0.26424151  0.99984670  0.75000000  1.0
  Th  Th6  1  0.99984670  0.26424151  0.75000000  1.0
  Th  Th7  1  0.26355884  0.26355884  0.25000000  1.0
  Th  Th8  1  0.73621862  0.00003127  0.25000000  1.0
  Th  Th9  1  0.00003127  0.73621862  0.25000000  1.0
  Sn  Sn10  1  0.38719029  0.38719029  0.75000000  1.0
  Ge  Ge11  1  0.99998573  0.99998573  0.00042276  1.0
  Ge  Ge12  1  0.99998573  0.99998573  0.49957724  1.0
  Sb  Sb13  1  0.61260400  0.99969565  0.75000000  1.0
  Sb  Sb14  1  0.99969565  0.61260400  0.75000000  1.0
  Sb  Sb15  1  0.61151489  0.61151489  0.25000000  1.0
  Sb  Sb16  1  0.38768937  0.00065010  0.25000000  1.0
  Sb  Sb17  1  0.00065010  0.38768937  0.25000000  1.0

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