Navigation

HEAS Data Platform · Materials Science Database

Ti8Cu3S16

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-676402 · Space group: C2/m (#12)

Basic Information

Formula
Ti8Cu3S16
MP-ID
mp-676402
Elements
3
Sites
27
Density
3.8286
g/cm³
Volume
471.29
ų
Cell a
8.9895
Å
Cell b
8.9895
Å
Cell c
5.8988
Å
α Angle
89.99
°
β Angle
89.99
°
γ Angle
98.63
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.95 8.8877 2.5 (1,0,0)
12.99 6.8169 4.5 (1,-1,0)
15.02 5.8988 4.4 (0,0,1)
15.12 5.8602 38.6 (1,1,0)
18.05 4.9154 32.7 (1,0,1)
18.05 4.9142 30.3 (1,0,-1)
19.90 4.4606 5.7 (1,-1,1)
19.98 4.4438 4.2 (2,0,0)
20.97 4.2372 25.7 (2,-1,0)
21.37 4.1581 2.1 (1,1,1)
21.38 4.1566 2.1 (1,1,-1)
25.09 3.5498 3.2 (2,0,1)
25.09 3.5489 3.1 (2,0,-1)
26.14 3.4084 1.2 (2,-2,0)
28.16 3.1685 13.2 (2,1,1)
28.17 3.1675 14.1 (2,1,-1)
30.17 2.9626 12.9 (3,0,0)
30.29 2.9512 36.0 (2,-2,1)
30.30 2.9494 18.0 (0,0,2)
30.34 2.9463 1.5 (3,-1,0)
33.09 2.7069 1.1 (1,-1,2)
33.28 2.6919 1.1 (3,1,0)
33.75 2.6558 5.7 (3,-2,0)
34.01 2.6360 21.6 (3,-1,1)
Get direct link

Energy Properties

Formation Energy/atom
-1.44825
eV/atom
Energy/atom
-6.69491
eV/atom
Energy above Hull
0.0273
eV/atom
Uncorrected Energy
-6.3968
eV/atom
Volume/atom
17.46
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0086
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
S · 0.593
Element Family
Metalloid-Nonmetal
Solute Fraction
0.407
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9146
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.6042
J/mol·K
Ω Parameter
0.1452
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.684%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4739
smaller = more stable mixing
VEC
5.963
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-50.072
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8325
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.565
Family
S-rich Multi-Component
Matrix Element
S · 0.593

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-676402
Reference Citation

The crystal structure and related material properties of Ti8Cu3S16 were obtained from the Materials Project database (MP-ID: mp-676402, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ti8Cu3S16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.98950625
_cell_length_b   8.98950625
_cell_length_c   5.89882137
_cell_angle_alpha   89.98673478
_cell_angle_beta   89.98673478
_cell_angle_gamma   98.63180286
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti8Cu3S16
_chemical_formula_sum   'Ti8 Cu3 S16'
_cell_volume   471.29156730
_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  0.25247500  0.25247500  0.99335600  1.0
  Ti  Ti1  1  0.37139100  0.12027900  0.50008100  1.0
  Ti  Ti2  1  0.50000000  0.00000000  0.00000000  1.0
  Ti  Ti3  1  0.62860900  0.87972100  0.49991900  1.0
  Ti  Ti4  1  0.74752500  0.74752500  0.00664400  1.0
  Ti  Ti5  1  0.87972100  0.62860900  0.49991900  1.0
  Ti  Ti6  1  0.00000000  0.50000000  0.00000000  1.0
  Ti  Ti7  1  0.12027900  0.37139100  0.50008100  1.0
  Cu  Cu8  1  0.37093000  0.62907000  0.50000000  1.0
  Cu  Cu9  1  0.62907000  0.37093000  0.50000000  1.0
  Cu  Cu10  1  0.00000000  0.00000000  0.00000000  1.0
  S  S11  1  0.25198600  0.00151600  0.16505800  1.0
  S  S12  1  0.37684700  0.87615900  0.66798500  1.0
  S  S13  1  0.50124100  0.75246500  0.16741000  1.0
  S  S14  1  0.37328600  0.37328600  0.33128800  1.0
  S  S15  1  0.62671400  0.62671400  0.66871200  1.0
  S  S16  1  0.49875900  0.24753500  0.83259000  1.0
  S  S17  1  0.75246500  0.50124100  0.16741000  1.0
  S  S18  1  0.62315300  0.12384100  0.33201500  1.0
  S  S19  1  0.87615900  0.37684700  0.66798500  1.0
  S  S20  1  0.00151600  0.25198600  0.16505800  1.0
  S  S21  1  0.74801400  0.99848400  0.83494200  1.0
  S  S22  1  0.87554900  0.87554900  0.33634200  1.0
  S  S23  1  0.12445100  0.12445100  0.66365800  1.0
  S  S24  1  0.99848400  0.74801400  0.83494200  1.0
  S  S25  1  0.12384100  0.62315300  0.33201500  1.0
  S  S26  1  0.24753500  0.49875900  0.83259000  1.0
Get direct link