Ti10GaCuSb6

High-Entropy Materials HEA

MP-ID: mp-3294717 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Ti10GaCuSb6

MP-ID

mp-3294717

Elements

Sites

Density

7.0010

g/cm³

Volume

318.42

Å³

Cell a

8.1718

Cell b

8.1718

Cell c

5.5061

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
21.75	4.0859	4.8	(2,-1,-1,0)
25.17	3.5385	18.3	(2,0,-2,0)
27.18	3.2812	54.1	(2,-1,-1,1)
32.52	2.7530	21.7	(0,0,0,2)
34.97	2.5657	2.2	(1,0,-1,2)
37.38	2.4060	76.3	(3,-1,-2,1)
38.15	2.3590	91.3	(3,0,-3,0)
39.47	2.2831	100.0	(2,-1,-1,2)
41.56	2.1728	4.0	(2,0,-2,2)
46.25	1.9628	1.1	(4,-3,-1,0)
47.39	1.9184	3.6	(3,-1,-2,2)
47.47	1.9154	11.1	(4,-2,-2,1)
49.29	1.8488	12.1	(3,-4,1,1)
49.29	1.8488	24.3	(4,-1,-3,1)
50.98	1.7913	9.0	(3,0,-3,2)
54.84	1.6742	8.1	(2,-1,-1,3)
56.06	1.6406	20.1	(4,-2,-2,2)
56.70	1.6236	6.1	(5,-2,-3,0)
57.68	1.5982	5.8	(4,-1,-3,2)
59.35	1.5573	4.0	(5,-3,-2,1)
59.35	1.5573	2.0	(5,-2,-3,1)
61.25	1.5134	5.6	(2,-3,1,3)
61.25	1.5134	11.2	(3,-1,-2,3)
62.46	1.4869	1.3	(5,-1,-4,1)

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Energy Properties

Formation Energy/atom

-0.58309

eV/atom

Energy/atom

-17.57782

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.5778

eV/atom

Volume/atom

17.69

Å³

c/a Ratio

0.6738

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0023

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

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

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

0.9093

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.365%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2365

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.645

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflvx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294717

Reference Citation

The crystal structure and related material properties of Ti10GaCuSb6 were obtained from the Materials Project database (MP-ID: mp-3294717, 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_Ti10GaCuSb6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.17174638
_cell_length_b   8.17174738
_cell_length_c   5.50605264
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000393
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti10GaCuSb6
_chemical_formula_sum   'Ti10 Ga1 Cu1 Sb6'
_cell_volume   318.42032769
_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  0.66666700  0.33333300  0.50000000  1.0
  Ti  Ti1  1  0.33333300  0.66666700  0.50000000  1.0
  Ti  Ti2  1  0.33333300  0.66666700  0.00000000  1.0
  Ti  Ti3  1  0.66666700  0.33333300  0.00000000  1.0
  Ti  Ti4  1  0.73236473  0.73236473  0.25123789  1.0
  Ti  Ti5  1  0.26763527  1.00000000  0.25123789  1.0
  Ti  Ti6  1  0.00000000  0.26763527  0.25123789  1.0
  Ti  Ti7  1  0.26763527  0.26763527  0.74876211  1.0
  Ti  Ti8  1  0.73236473  0.00000000  0.74876211  1.0
  Ti  Ti9  1  1.00000000  0.73236473  0.74876211  1.0
  Ga  Ga10  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu11  1  0.00000000  0.00000000  0.50000000  1.0
  Sb  Sb12  1  0.38536306  0.38536306  0.25054721  1.0
  Sb  Sb13  1  0.61463694  1.00000000  0.25054721  1.0
  Sb  Sb14  1  0.00000000  0.61463694  0.25054721  1.0
  Sb  Sb15  1  0.61463694  0.61463694  0.74945279  1.0
  Sb  Sb16  1  0.38536306  0.00000000  0.74945279  1.0
  Sb  Sb17  1  0.00000000  0.38536306  0.74945279  1.0

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