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Ti12CrS24

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3320532 · Space group: P-1 (#2)

Basic Information

Formula
Ti12CrS24
MP-ID
mp-3320532
Elements
3
Sites
37
Density
3.2469
g/cm³
Volume
713.92
ų
Cell a
9.0176
Å
Cell b
9.0177
Å
Cell c
10.2633
Å
α Angle
112.31
°
β Angle
112.38
°
γ Angle
82.13
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
Yes
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
9.98 8.8628 1.7 (0,0,1)
10.60 8.3423 1.3 (0,1,0)
10.61 8.3379 1.7 (1,0,0)
11.67 7.5800 1.1 (1,0,-1)
11.68 7.5748 1.5 (0,1,-1)
13.24 6.6877 1.0 (1,1,-1)
14.96 5.9238 1.0 (1,-1,0)
15.09 5.8712 100.0 (1,1,0)
30.15 2.9637 2.7 (2,0,-3)
30.17 2.9619 2.7 (2,-2,0)
30.18 2.9614 2.7 (0,2,-3)
30.45 2.9356 1.7 (2,2,0)
33.87 2.6466 1.5 (3,1,-3)
33.88 2.6456 54.7 (1,3,-3)
33.89 2.6450 1.5 (1,-3,0)
33.89 2.6448 54.8 (1,-1,-3)
33.91 2.6439 54.7 (3,-1,0)
33.92 2.6427 1.5 (1,-1,3)
43.37 2.0865 16.3 (4,2,-3)
43.37 2.0863 21.9 (2,4,-3)
43.39 2.0856 16.1 (0,4,0)
43.41 2.0848 21.6 (0,2,3)
43.41 2.0845 21.6 (4,0,0)
43.43 2.0835 16.2 (2,0,3)
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Energy Properties

Formation Energy/atom
-1.47530
eV/atom
Energy/atom
-11.28998
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.2900
eV/atom
Volume/atom
19.30
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
4.5947
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.006440
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.649
Element Family
Metalloid-Nonmetal
Solute Fraction
0.351
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7436
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1820
J/mol·K
Ω Parameter
0.1122
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.405%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4924
smaller = more stable mixing
VEC
5.351
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-51.832
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6768
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.660
Family
S-rich Multi-Component
Matrix Element
S · 0.649

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3320532
Reference Citation

The crystal structure and related material properties of Ti12CrS24 were obtained from the Materials Project database (MP-ID: mp-3320532, 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_Ti12CrS24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.01759292
_cell_length_b   9.01765821
_cell_length_c   10.26334468
_cell_angle_alpha   112.31078374
_cell_angle_beta   112.38199556
_cell_angle_gamma   82.12994349
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti12CrS24
_chemical_formula_sum   'Ti12 Cr1 S24'
_cell_volume   713.91656425
_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  0.49499671  0.50678354  0.66698443  1.0
  Ti  Ti1  1  0.00101446  0.99688791  0.66350470  1.0
  Ti  Ti2  1  0.73480444  0.23618171  0.82262815  1.0
  Ti  Ti3  1  0.24725503  0.75220617  0.83184275  1.0
  Ti  Ti4  1  0.50000000  0.50000000  0.00000000  1.0
  Ti  Ti5  1  0.00000000  0.00000000  0.00000000  1.0
  Ti  Ti6  1  0.75274497  0.24779383  0.16815725  1.0
  Ti  Ti7  1  0.26519556  0.76381829  0.17737185  1.0
  Ti  Ti8  1  0.50500329  0.49321646  0.33301557  1.0
  Ti  Ti9  1  0.99898554  0.00311209  0.33649530  1.0
  Ti  Ti10  1  0.75308529  0.24808316  0.49933111  1.0
  Ti  Ti11  1  0.24691471  0.75191684  0.50066889  1.0
  Cr  Cr12  1  0.00000000  0.50000000  0.00000000  1.0
  S  S13  1  0.45860318  0.29741887  0.75210291  1.0
  S  S14  1  0.96217279  0.79881530  0.75323717  1.0
  S  S15  1  0.71216029  0.04252380  0.92004373  1.0
  S  S16  1  0.21007409  0.54756500  0.92262380  1.0
  S  S17  1  0.78973116  0.45264968  0.75141569  1.0
  S  S18  1  0.28578518  0.95422420  0.74630287  1.0
  S  S19  1  0.46624319  0.29628873  0.08677351  1.0
  S  S20  1  0.96621037  0.79224901  0.08600802  1.0
  S  S21  1  0.03378963  0.20775099  0.91399198  1.0
  S  S22  1  0.53375681  0.70371127  0.91322649  1.0
  S  S23  1  0.21026884  0.54735032  0.24858431  1.0
  S  S24  1  0.71421482  0.04577580  0.25369713  1.0
  S  S25  1  0.78992591  0.45243500  0.07737620  1.0
  S  S26  1  0.28783971  0.95747620  0.07995627  1.0
  S  S27  1  0.46601359  0.29815027  0.42223072  1.0
  S  S28  1  0.96201849  0.79605566  0.41947512  1.0
  S  S29  1  0.03782721  0.20118470  0.24676283  1.0
  S  S30  1  0.54139682  0.70258113  0.24789709  1.0
  S  S31  1  0.21171903  0.54698505  0.58636399  1.0
  S  S32  1  0.71105639  0.04364471  0.58215618  1.0
  S  S33  1  0.78828097  0.45301495  0.41363601  1.0
  S  S34  1  0.28894361  0.95635529  0.41784382  1.0
  S  S35  1  0.03798151  0.20394434  0.58052488  1.0
  S  S36  1  0.53398641  0.70184973  0.57776928  1.0
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