Ti10GaGeSb6

High-Entropy Materials HEA

MP-ID: mp-3294076 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Ti10GaGeSb6

MP-ID

mp-3294076

Elements

Sites

Density

6.9653

g/cm³

Volume

322.22

Å³

Cell a

8.2186

Cell b

8.2186

Cell c

5.5085

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
21.63	4.1093	1.3	(1,-2,1,0)
21.63	4.1093	2.6	(2,-1,-1,0)
25.02	3.5588	24.4	(2,0,-2,0)
27.07	3.2938	49.7	(2,-1,-1,1)
32.51	2.7542	21.2	(0,0,0,2)
34.93	2.5686	2.9	(1,0,-1,2)
37.20	2.4173	83.0	(3,-1,-2,1)
37.92	2.3725	28.4	(0,3,-3,0)
37.92	2.3725	56.8	(3,0,-3,0)
39.38	2.2879	100.0	(2,-1,-1,2)
41.46	2.1781	5.3	(2,0,-2,2)
45.97	1.9740	1.3	(4,-1,-3,0)
47.21	1.9251	6.0	(2,2,-4,1)
47.21	1.9251	3.0	(4,-2,-2,1)
47.23	1.9245	2.3	(2,-3,1,2)
47.23	1.9245	2.3	(3,-1,-2,2)
49.02	1.8583	7.2	(1,-4,3,1)
49.02	1.8583	35.8	(4,-1,-3,1)
50.79	1.7976	4.3	(3,-3,0,2)
50.79	1.7976	2.2	(3,0,-3,2)
54.76	1.6764	2.5	(1,-2,1,3)
54.76	1.6764	5.0	(2,-1,-1,3)
55.82	1.6469	17.8	(4,-2,-2,2)
56.34	1.6329	1.1	(2,-5,3,0)

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Energy Properties

Formation Energy/atom

-0.61797

eV/atom

Energy/atom

-17.78076

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.7808

eV/atom

Volume/atom

17.90

Å³

c/a Ratio

0.6703

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

0.8216

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.772%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2418

smaller = more stable mixing

VEC

4.278

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.017

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkxg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294076

Reference Citation

The crystal structure and related material properties of Ti10GaGeSb6 were obtained from the Materials Project database (MP-ID: mp-3294076, 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_Ti10GaGeSb6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.21858157
_cell_length_b   8.21858290
_cell_length_c   5.50848736
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000262
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti10GaGeSb6
_chemical_formula_sum   'Ti10 Ga1 Ge1 Sb6'
_cell_volume   322.22318660
_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  0.73286072  0.73286072  0.24781447  1.0
  Ti  Ti5  1  0.26713928  1.00000000  0.24781447  1.0
  Ti  Ti6  1  0.00000000  0.26713928  0.24781447  1.0
  Ti  Ti7  1  0.26713928  0.26713928  0.75218553  1.0
  Ti  Ti8  1  0.73286072  0.00000000  0.75218553  1.0
  Ti  Ti9  1  1.00000000  0.73286072  0.75218553  1.0
  Ga  Ga10  1  0.00000000  0.00000000  0.50000000  1.0
  Ge  Ge11  1  0.00000000  0.00000000  0.00000000  1.0
  Sb  Sb12  1  0.39082632  0.39082632  0.25155172  1.0
  Sb  Sb13  1  0.60917368  1.00000000  0.25155172  1.0
  Sb  Sb14  1  0.00000000  0.60917368  0.25155172  1.0
  Sb  Sb15  1  0.60917368  0.60917368  0.74844828  1.0
  Sb  Sb16  1  0.39082632  0.00000000  0.74844828  1.0
  Sb  Sb17  1  1.00000000  0.39082632  0.74844828  1.0

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