Ti10Cu7S20
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-674343 · Space group: Cm (#8)
Basic Information
Formula
Ti10Cu7S20
MP-ID
mp-674343
Elements
3
Sites
37
Density
3.9994
g/cm³
Volume
649.69
ų
Cell a
6.6655
Å
Cell b
6.6655
Å
Cell c
29.6486
Å
α Angle
81.87
°
β Angle
81.87
°
γ Angle
29.91
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
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 |
|---|---|---|---|
| 3.01 | 29.3296 | 14.0 | (0,0,1) |
| 6.03 | 14.6648 | 7.9 | (0,0,2) |
| 9.05 | 9.7765 | 15.2 | (0,0,3) |
| 13.79 | 6.4233 | 6.0 | (1,1,1) |
| 13.90 | 6.3705 | 18.9 | (1,1,0) |
| 14.33 | 6.1829 | 4.0 | (1,1,2) |
| 14.65 | 6.0447 | 1.8 | (1,1,-1) |
| 15.10 | 5.8659 | 2.0 | (0,0,5) |
| 17.05 | 5.2004 | 2.3 | (1,1,4) |
| 17.69 | 5.0125 | 14.6 | (1,1,-3) |
| 18.15 | 4.8883 | 11.6 | (0,0,6) |
| 19.01 | 4.6690 | 1.3 | (1,1,5) |
| 19.75 | 4.4945 | 4.3 | (1,1,-4) |
| 21.20 | 4.1899 | 15.9 | (0,0,7) |
| 21.23 | 4.1851 | 11.0 | (1,1,6) |
| 23.65 | 3.7625 | 11.6 | (1,1,7) |
| 24.52 | 3.6301 | 2.4 | (1,1,-6) |
| 26.21 | 3.3999 | 1.5 | (1,1,8) |
| 26.85 | 3.3209 | 1.1 | (1,0,0) |
| 26.90 | 3.3139 | 6.0 | (1,0,1) |
| 27.13 | 3.2868 | 5.5 | (1,1,-7) |
| 27.14 | 3.2858 | 11.6 | (1,0,-1) |
| 27.31 | 3.2658 | 2.7 | (1,0,2) |
| 27.37 | 3.2589 | 1.8 | (0,0,9) |
Energy Properties
Formation Energy/atom
-1.32604
eV/atom
Energy/atom
-6.47191
eV/atom
Energy above Hull
0.0340
eV/atom
Uncorrected Energy
-6.2000
eV/atom
Volume/atom
17.56
ų
c/a Ratio
4.4481
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0094
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.541
Element Family
Metalloid-Nonmetal
Solute Fraction
0.459
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0011
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3235
J/mol·K
Ω Parameter
0.1767
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.976%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4604
smaller = more stable mixing
VEC
6.405
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-46.695
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9113
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.513
Family
S-rich Multi-Component
Matrix Element
S · 0.541
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-674343
Reference Citation
The crystal structure and related material properties of Ti10Cu7S20 were obtained from the Materials Project database (MP-ID: mp-674343, 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_Ti10Cu7S20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66552105
_cell_length_b 6.66552105
_cell_length_c 29.64860472
_cell_angle_alpha 81.87447904
_cell_angle_beta 81.87447904
_cell_angle_gamma 29.90586182
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti10Cu7S20
_chemical_formula_sum 'Ti10 Cu7 S20'
_cell_volume 649.69010693
_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 0.00290500 0.00290500 0.99899000 1.0
Ti Ti1 1 0.49922300 0.49922300 0.89992000 1.0
Ti Ti2 1 0.00225300 0.00225300 0.80023000 1.0
Ti Ti3 1 0.49775800 0.49775800 0.69957100 1.0
Ti Ti4 1 0.50211600 0.50211600 0.50047700 1.0
Ti Ti5 1 0.99990800 0.99990800 0.60010200 1.0
Ti Ti6 1 0.99779000 0.99779000 0.39964900 1.0
Ti Ti7 1 0.49997900 0.49997900 0.30018800 1.0
Ti Ti8 1 0.00176500 0.00176500 0.20034200 1.0
Ti Ti9 1 0.50156700 0.50156700 0.09998100 1.0
Cu Cu10 1 0.71082700 0.71082700 0.68501700 1.0
Cu Cu11 1 0.78877100 0.78877100 0.81497200 1.0
Cu Cu12 1 0.21075200 0.21075200 0.38505300 1.0
Cu Cu13 1 0.28907700 0.28907700 0.51496500 1.0
Cu Cu14 1 0.78740100 0.78740100 0.21646500 1.0
Cu Cu15 1 0.28604600 0.28604600 0.11411700 1.0
Cu Cu16 1 0.78766700 0.78766700 0.01268200 1.0
S S17 1 0.38265400 0.38265400 0.97328300 1.0
S S18 1 0.88590200 0.88590200 0.87439500 1.0
S S19 1 0.11062300 0.11062300 0.92592000 1.0
S S20 1 0.38363000 0.38363000 0.77328100 1.0
S S21 1 0.61505400 0.61505400 0.82621000 1.0
S S22 1 0.88443300 0.88443300 0.67416600 1.0
S S23 1 0.11608500 0.11608500 0.72670100 1.0
S S24 1 0.38650900 0.38650900 0.57481400 1.0
S S25 1 0.61346600 0.61346600 0.62516800 1.0
S S26 1 0.88365100 0.88365100 0.47326400 1.0
S S27 1 0.11556900 0.11556900 0.52587100 1.0
S S28 1 0.38437100 0.38437100 0.37415500 1.0
S S29 1 0.61629800 0.61629800 0.42672300 1.0
S S30 1 0.88681400 0.88681400 0.27518200 1.0
S S31 1 0.11334100 0.11334100 0.32522000 1.0
S S32 1 0.38234600 0.38234600 0.17485700 1.0
S S33 1 0.61462700 0.61462700 0.22548300 1.0
S S34 1 0.88262700 0.88262700 0.07406900 1.0
S S35 1 0.11358800 0.11358800 0.12587200 1.0
S S36 1 0.61460300 0.61460300 0.02584900 1.0
