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Ti(CrS2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-676144 · Space group: P1 (#1)

Basic Information

Formula
Ti(CrS2)2
MP-ID
mp-676144
Elements
3
Sites
7
Density
4.0205
g/cm³
Volume
115.70
ų
Cell a
4.7641
Å
Cell b
4.9320
Å
Cell c
4.9727
Å
α Angle
95.93
°
β Angle
93.35
°
γ Angle
93.89
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
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
17.97 4.9353 13.9 (0,0,1)
18.13 4.8920 14.8 (0,1,0)
18.71 4.7428 42.2 (1,0,0)
24.20 3.6782 11.8 (0,1,-1)
25.16 3.5393 15.6 (1,-1,0)
25.17 3.5382 14.6 (1,0,-1)
26.92 3.3124 2.6 (1,0,1)
27.01 3.3011 52.7 (0,1,1)
27.14 3.2853 1.1 (1,1,0)
30.66 2.9162 2.4 (1,-1,1)
30.87 2.8970 4.0 (1,1,-1)
34.54 2.5971 2.8 (1,1,1)
36.41 2.4677 64.2 (0,0,2)
36.74 2.4460 70.8 (0,2,0)
37.94 2.3714 100.0 (2,0,0)
39.07 2.3054 25.7 (0,1,-2)
39.31 2.2921 24.7 (0,2,-1)
40.06 2.2507 33.2 (1,0,-2)
40.21 2.2429 25.8 (1,-2,0)
41.04 2.1991 8.6 (2,-1,0)
41.13 2.1947 4.5 (2,0,-1)
42.39 2.1323 31.1 (1,0,2)
42.78 2.1136 6.7 (0,1,2)
42.84 2.1109 27.1 (1,2,0)
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Energy Properties

Formation Energy/atom
-0.94489
eV/atom
Energy/atom
-7.19506
eV/atom
Energy above Hull
0.2869
eV/atom
Uncorrected Energy
-6.9076
eV/atom
Volume/atom
16.53
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
6.3190
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.054620
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
0.4294
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.238%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4765
smaller = more stable mixing
VEC
5.714
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-20.763
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.371
Family
S-rich Multi-Component
Matrix Element
S · 0.571

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-676144
Reference Citation

The crystal structure and related material properties of Ti(CrS2)2 were obtained from the Materials Project database (MP-ID: mp-676144, 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_Ti(CrS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76409200
_cell_length_b   4.93197278
_cell_length_c   4.97270705
_cell_angle_alpha   95.93242191
_cell_angle_beta   93.34742339
_cell_angle_gamma   93.88848908
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti(CrS2)2
_chemical_formula_sum   'Ti1 Cr2 S4'
_cell_volume   115.69523162
_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  0.15158800  0.09387400  0.87116100  1.0
  Cr  Cr1  1  0.71234000  0.27450000  0.52241200  1.0
  Cr  Cr2  1  0.72839900  0.73116100  0.07176600  1.0
  S  S3  1  0.21620500  0.23991900  0.44108600  1.0
  S  S4  1  0.68725500  0.22397000  0.01432900  1.0
  S  S5  1  0.22806500  0.66077900  0.01423000  1.0
  S  S6  1  0.77614900  0.77579700  0.56501600  1.0
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