Ti10Ga2(SnSb)3

High-Entropy Materials HEA

MP-ID: mp-3294775 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Ti10Ga2(SnSb)3

MP-ID

mp-3294775

Elements

Sites

Density

6.8874

g/cm³

Volume

322.96

Å³

Cell a

8.2125

Cell b

8.2125

Cell c

5.5292

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
21.64	4.1063	4.1	(2,-1,-1,0)
25.04	3.5561	21.1	(2,0,-2,0)
27.05	3.2966	50.7	(2,-1,-1,1)
32.38	2.7646	21.4	(0,0,0,2)
34.82	2.5768	2.6	(1,0,-1,2)
37.19	2.4176	26.3	(2,-3,1,1)
37.19	2.4176	52.6	(3,-1,-2,1)
37.95	2.3708	58.8	(3,-3,0,0)
37.95	2.3708	29.4	(3,0,-3,0)
39.29	2.2933	100.0	(2,-1,-1,2)
41.37	2.1826	4.7	(2,0,-2,2)
46.01	1.9726	1.9	(4,-1,-3,0)
47.16	1.9273	2.1	(2,-3,1,2)
47.16	1.9273	2.1	(3,-1,-2,2)
47.22	1.9247	10.1	(4,-2,-2,1)
49.03	1.8579	26.8	(4,-3,-1,1)
49.03	1.8579	13.4	(4,-1,-3,1)
50.73	1.7997	8.0	(3,0,-3,2)
54.58	1.6815	8.2	(2,-1,-1,3)
55.77	1.6483	19.1	(4,-2,-2,2)
56.39	1.6317	4.5	(5,-3,-2,0)
56.39	1.6317	2.2	(5,-2,-3,0)
57.38	1.6057	6.7	(4,-1,-3,2)
59.03	1.5650	1.8	(3,-5,2,1)

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Energy Properties

Formation Energy/atom

-0.56358

eV/atom

Energy/atom

-17.43139

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.4314

eV/atom

Volume/atom

17.94

Å³

c/a Ratio

0.6733

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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

Ti · 0.556

Element Family

3d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

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

0.8140

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.933%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2159

smaller = more stable mixing

VEC

4.056

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.067

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8425

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflyd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294775

Reference Citation

The crystal structure and related material properties of Ti10Ga2(SnSb)3 were obtained from the Materials Project database (MP-ID: mp-3294775, 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_Ti10Ga2(SnSb)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.21254186
_cell_length_b   8.21254292
_cell_length_c   5.52919658
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000368
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti10Ga2(SnSb)3
_chemical_formula_sum   'Ti10 Ga2 Sn3 Sb3'
_cell_volume   322.95937364
_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
  Ti  Ti0  1  0.73568696  0.73568696  0.75000000  1.0
  Ti  Ti1  1  0.26431304  1.00000000  0.75000000  1.0
  Ti  Ti2  1  0.00000000  0.26431304  0.75000000  1.0
  Ti  Ti3  1  0.27176127  0.27176127  0.25000000  1.0
  Ti  Ti4  1  0.72823873  0.00000000  0.25000000  1.0
  Ti  Ti5  1  1.00000000  0.72823873  0.25000000  1.0
  Ti  Ti6  1  0.66666700  0.33333300  0.00170585  1.0
  Ti  Ti7  1  0.33333300  0.66666700  0.00170585  1.0
  Ti  Ti8  1  0.33333300  0.66666700  0.49829415  1.0
  Ti  Ti9  1  0.66666700  0.33333300  0.49829415  1.0
  Ga  Ga10  1  0.00000000  0.00000000  0.00664983  1.0
  Ga  Ga11  1  0.00000000  0.00000000  0.49335017  1.0
  Sn  Sn12  1  0.61516011  0.61516011  0.25000000  1.0
  Sn  Sn13  1  0.38483989  0.00000000  0.25000000  1.0
  Sn  Sn14  1  1.00000000  0.38483989  0.25000000  1.0
  Sb  Sb15  1  0.39147803  0.39147803  0.75000000  1.0
  Sb  Sb16  1  0.60852197  1.00000000  0.75000000  1.0
  Sb  Sb17  1  0.00000000  0.60852197  0.75000000  1.0

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