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TlV3(CrS4)2

High-Entropy Materials HEA

MP-ID: mp-554140 · Space group: C2/m (#12)

Basic Information

Formula
TlV3(CrS4)2
MP-ID
mp-554140
Elements
4
Sites
14
Density
4.7950
g/cm³
Volume
248.55
ų
Cell a
8.8175
Å
Cell b
8.8175
Å
Cell c
8.7843
Å
α Angle
77.31
°
β Angle
77.31
°
γ Angle
21.93
°
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
10.33 8.5616 10.5 (0,0,1)
10.49 8.4371 32.8 (1,1,0)
12.98 6.8207 4.3 (1,1,1)
16.32 5.4324 28.9 (1,1,-1)
20.75 4.2808 55.7 (0,0,2)
21.06 4.2186 28.3 (2,2,0)
21.07 4.2172 16.4 (1,1,2)
21.30 4.1723 74.1 (2,2,1)
25.35 3.5135 38.3 (1,1,-2)
25.54 3.4874 6.6 (2,2,-1)
26.13 3.4104 22.3 (2,2,2)
27.11 3.2893 36.2 (1,0,0)
28.65 3.1163 5.1 (1,0,1)
29.51 3.0266 44.7 (1,0,-1)
30.75 2.9081 18.2 (1,1,3)
31.05 2.8805 3.1 (2,1,0)
31.17 2.8690 2.3 (3,3,1)
31.34 2.8539 12.2 (0,0,3)
31.62 2.8299 35.4 (2,1,1)
31.82 2.8124 13.5 (3,3,0)
33.63 2.6650 1.7 (1,0,2)
33.75 2.6556 6.1 (2,2,3)
33.95 2.6402 100.0 (2,1,-1)
34.00 2.6368 47.9 (3,3,2)
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Energy Properties

Formation Energy/atom
-1.09592
eV/atom
Energy/atom
-6.95509
eV/atom
Energy above Hull
0.0368
eV/atom
Uncorrected Energy
-6.6677
eV/atom
Volume/atom
17.75
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
7.2419
μB
Mag. Ordering
FiM
Mag. Sites
5
Magnetization/Volume
0.029140
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
1.1164
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.2815
J/mol·K
Ω Parameter
0.5086
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.754%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4661
smaller = more stable mixing
VEC
5.571
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-19.024
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8053
SS Former
0
Phase Tendency
AM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-554140
Reference Citation

The crystal structure and related material properties of TlV3(CrS4)2 were obtained from the Materials Project database (MP-ID: mp-554140, 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_TlV3(CrS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.81749726
_cell_length_b   8.81749726
_cell_length_c   8.78428379
_cell_angle_alpha   77.31027634
_cell_angle_beta   77.31027634
_cell_angle_gamma   21.92543121
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlV3(CrS4)2
_chemical_formula_sum   'Tl1 V3 Cr2 S8'
_cell_volume   248.55215964
_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
  Tl  Tl0  1  0.00000000  0.00000000  0.00000000  1.0
  V  V1  1  0.85369900  0.85369900  0.48683100  1.0
  V  V2  1  0.14630100  0.14630100  0.51316900  1.0
  V  V3  1  0.50000000  0.50000000  0.50000000  1.0
  Cr  Cr4  1  0.79547000  0.79547000  0.83097800  1.0
  Cr  Cr5  1  0.20453000  0.20453000  0.16902200  1.0
  S  S6  1  0.92845000  0.92845000  0.67047700  1.0
  S  S7  1  0.66991000  0.66991000  0.00832900  1.0
  S  S8  1  0.73799100  0.73799100  0.35142300  1.0
  S  S9  1  0.58585600  0.58585600  0.68157000  1.0
  S  S10  1  0.41414400  0.41414400  0.31843000  1.0
  S  S11  1  0.07155000  0.07155000  0.32952300  1.0
  S  S12  1  0.26200900  0.26200900  0.64857700  1.0
  S  S13  1  0.33009000  0.33009000  0.99167100  1.0
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