Th10GaSn6Sb

High-Entropy Materials HEA

MP-ID: mp-3294619 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Th10GaSn6Sb

MP-ID

mp-3294619

Elements

Sites

Density

10.0669

g/cm³

Volume

531.82

Å³

Cell a

9.6437

Cell b

9.6437

Cell c

6.6031

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

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
18.40	4.8219	2.2	(2,-1,-1,0)
21.28	4.1759	5.0	(2,0,-2,0)
22.84	3.8941	12.2	(2,-1,-1,1)
27.01	3.3016	6.7	(0,0,0,2)
28.27	3.1566	12.7	(3,-1,-2,0)
29.08	3.0703	7.3	(1,0,-1,2)
31.41	2.8479	59.8	(3,-1,-2,1)
32.15	2.7839	78.7	(3,0,-3,0)
32.88	2.7242	100.0	(2,-1,-1,2)
37.30	2.4109	1.7	(4,-2,-2,0)
41.31	2.1858	10.4	(4,-1,-3,1)
43.34	2.0879	3.3	(4,0,-4,0)
45.29	2.0023	1.9	(2,-1,-1,3)
46.65	1.9471	30.1	(4,-2,-2,2)
47.45	1.9160	1.6	(5,-2,-3,0)
47.98	1.8962	4.1	(4,-1,-3,2)
49.54	1.8401	15.3	(5,-2,-3,1)
50.05	1.8225	7.0	(5,-1,-4,0)
50.55	1.8055	15.9	(3,-1,-2,3)
51.81	1.7647	11.2	(4,0,-4,2)
55.68	1.6508	9.6	(0,0,0,4)
57.32	1.6073	4.7	(6,-3,-3,0)
57.78	1.5956	4.2	(4,-1,-3,3)
57.79	1.5955	5.4	(4,1,-5,2)

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Energy Properties

Formation Energy/atom

-0.71667

eV/atom

Energy/atom

-51.84883

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-51.8488

eV/atom

Volume/atom

29.55

Å³

c/a Ratio

0.6847

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.4108

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000770

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

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

48.7121

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.753%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3268

smaller = more stable mixing

VEC

2.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.244

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflsd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294619

Reference Citation

The crystal structure and related material properties of Th10GaSn6Sb were obtained from the Materials Project database (MP-ID: mp-3294619, 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_Th10GaSn6Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.64370285
_cell_length_b   9.64370290
_cell_length_c   6.60309089
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999641
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th10GaSn6Sb
_chemical_formula_sum   'Th10 Ga1 Sn6 Sb1'
_cell_volume   531.82110119
_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  0.72894332  0.72894332  0.74061671  1.0
  Th  Th1  1  0.27105668  0.00000000  0.74061671  1.0
  Th  Th2  1  0.00000000  0.27105668  0.74061671  1.0
  Th  Th3  1  0.27105668  0.27105668  0.25938329  1.0
  Th  Th4  1  0.72894332  1.00000000  0.25938329  1.0
  Th  Th5  1  1.00000000  0.72894332  0.25938329  1.0
  Th  Th6  1  0.66666700  0.33333300  0.00000000  1.0
  Th  Th7  1  0.33333300  0.66666700  0.00000000  1.0
  Th  Th8  1  0.33333300  0.66666700  0.50000000  1.0
  Th  Th9  1  0.66666700  0.33333300  0.50000000  1.0
  Ga  Ga10  1  0.00000000  0.00000000  0.50000000  1.0
  Sn  Sn11  1  0.38399687  0.38399687  0.75190131  1.0
  Sn  Sn12  1  0.61600313  0.00000000  0.75190131  1.0
  Sn  Sn13  1  0.00000000  0.61600313  0.75190131  1.0
  Sn  Sn14  1  0.61600313  0.61600313  0.24809869  1.0
  Sn  Sn15  1  0.38399687  1.00000000  0.24809869  1.0
  Sn  Sn16  1  1.00000000  0.38399687  0.24809869  1.0
  Sb  Sb17  1  0.00000000  0.00000000  0.00000000  1.0

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