Ti20Ga7S5
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3292416 · Space group: P1 (#1)
Basic Information
Formula
Ti20Ga7S5
MP-ID
mp-3292416
Elements
3
Sites
32
Density
5.3954
g/cm³
Volume
494.19
ų
Cell a
6.5759
Å
Cell b
7.6625
Å
Cell c
9.8077
Å
α Angle
89.89
°
β Angle
89.91
°
γ Angle
90.01
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.02 | 9.8077 | 3.1 | (0,0,1) |
| 11.55 | 7.6625 | 1.2 | (0,1,0) |
| 13.47 | 6.5759 | 1.4 | (1,0,0) |
| 16.22 | 5.4658 | 8.6 | (1,0,1) |
| 16.24 | 5.4578 | 13.2 | (1,0,-1) |
| 17.77 | 4.9900 | 1.3 | (1,1,0) |
| 18.09 | 4.9039 | 2.8 | (0,0,2) |
| 19.96 | 4.4477 | 1.2 | (1,-1,1) |
| 22.60 | 3.9341 | 3.0 | (1,0,2) |
| 23.22 | 3.8313 | 6.7 | (0,2,0) |
| 27.12 | 3.2879 | 11.1 | (2,0,0) |
| 28.44 | 3.1388 | 1.2 | (1,2,1) |
| 28.45 | 3.1375 | 2.8 | (1,-2,-1) |
| 28.46 | 3.1358 | 1.3 | (1,-2,1) |
| 28.48 | 3.1341 | 2.8 | (1,2,-1) |
| 28.62 | 3.1189 | 4.6 | (2,0,1) |
| 28.65 | 3.1159 | 7.2 | (2,0,-1) |
| 29.56 | 3.0219 | 1.8 | (0,2,2) |
| 29.62 | 3.0163 | 1.7 | (0,2,-2) |
| 30.52 | 2.9293 | 22.3 | (1,0,3) |
| 30.56 | 2.9256 | 24.1 | (1,0,-3) |
| 30.96 | 2.8882 | 1.1 | (2,-1,1) |
| 32.60 | 2.7468 | 2.1 | (1,2,2) |
| 32.62 | 2.7449 | 4.1 | (1,-2,-2) |
Energy Properties
Formation Energy/atom
-0.84892
eV/atom
Energy/atom
-12.69345
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.6935
eV/atom
Volume/atom
15.44
ų
c/a Ratio
1.4915
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0082
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.625
Element Family
3d-TM
Solute Fraction
0.375
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9163
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.6178
J/mol·K
Ω Parameter
0.2810
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.355%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3686
smaller = more stable mixing
VEC
4.094
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-36.332
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8340
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.726
Family
Ti-based Alloy
Matrix Element
Ti · 0.625
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292416
Reference Citation
The crystal structure and related material properties of Ti20Ga7S5 were obtained from the Materials Project database (MP-ID: mp-3292416, 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_Ti20Ga7S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57586798
_cell_length_b 7.66254251
_cell_length_c 9.80774377
_cell_angle_alpha 89.88943039
_cell_angle_beta 89.90922090
_cell_angle_gamma 90.00513911
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti20Ga7S5
_chemical_formula_sum 'Ti20 Ga7 S5'
_cell_volume 494.18975456
_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 0.81826755 0.55372888 0.05789087 1.0
Ti Ti1 1 0.67993778 0.94359043 0.56250121 1.0
Ti Ti2 1 0.18325277 0.05525004 0.93924095 1.0
Ti Ti3 1 0.31902979 0.44582880 0.44079871 1.0
Ti Ti4 1 0.18208966 0.44853019 0.93742386 1.0
Ti Ti5 1 0.31913114 0.05380341 0.43940142 1.0
Ti Ti6 1 0.81710235 0.94695728 0.05978384 1.0
Ti Ti7 1 0.67777102 0.55191054 0.56669705 1.0
Ti Ti8 1 0.16350705 0.75109882 0.21774863 1.0
Ti Ti9 1 0.34368250 0.74022636 0.71708023 1.0
Ti Ti10 1 0.83156360 0.25763582 0.78305915 1.0
Ti Ti11 1 0.66451029 0.24981865 0.28120589 1.0
Ti Ti12 1 0.47667848 0.74177652 0.99902510 1.0
Ti Ti13 1 0.02051890 0.75147238 0.50240176 1.0
Ti Ti14 1 0.52529510 0.25835404 0.99605718 1.0
Ti Ti15 1 0.97650449 0.24807837 0.49913814 1.0
Ti Ti16 1 0.65186719 0.74985633 0.29076323 1.0
Ti Ti17 1 0.84864952 0.74498408 0.79302176 1.0
Ti Ti18 1 0.34881132 0.25528876 0.70809752 1.0
Ti Ti19 1 0.15205359 0.24900327 0.20875746 1.0
Ga Ga20 1 0.93339938 0.50662748 0.32558078 1.0
Ga Ga21 1 0.56556049 0.99322634 0.82612998 1.0
Ga Ga22 1 0.06779963 0.00686875 0.67744146 1.0
Ga Ga23 1 0.43183426 0.49290336 0.17768247 1.0
Ga Ga24 1 0.06721631 0.49314044 0.67251882 1.0
Ga Ga25 1 0.43465183 0.00674795 0.17102573 1.0
Ga Ga26 1 0.93277017 0.99317368 0.32492949 1.0
S S27 1 0.40072750 0.74965776 0.47285360 1.0
S S28 1 0.09622672 0.75198620 0.97627698 1.0
S S29 1 0.59683306 0.24767867 0.52428758 1.0
S S30 1 0.90511440 0.25032526 0.02546089 1.0
S S31 1 0.56764015 0.51047312 0.82572027 1.0
