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TlC4S4N

High-Entropy Materials HEA

MP-ID: mp-1189292 · Space group: P-1 (#2)

Basic Information

Formula
TlC4S4N
MP-ID
mp-1189292
Elements
4
Sites
20
Density
2.4633
g/cm³
Volume
532.14
ų
Cell a
6.7843
Å
Cell b
9.0168
Å
Cell c
9.9683
Å
α Angle
111.26
°
β Angle
93.91
°
γ Angle
107.23
°
Space Group
P-1
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
9.71 9.1079 83.8 (0,0,1)
11.22 7.8870 43.4 (0,1,0)
11.52 7.6811 100.0 (0,1,-1)
13.94 6.3525 4.0 (1,0,0)
14.58 6.0770 1.6 (1,-1,0)
15.35 5.7716 4.5 (1,0,-1)
16.53 5.3631 3.9 (1,-1,1)
18.17 4.8834 31.0 (0,1,-2)
18.51 4.7946 1.1 (1,-1,-1)
18.54 4.7864 4.5 (1,0,1)
19.59 4.5318 9.9 (1,1,-1)
20.76 4.2783 5.2 (1,1,0)
21.41 4.1510 4.2 (1,-2,1)
21.65 4.1041 5.5 (1,0,-2)
22.05 4.0315 26.2 (1,-2,0)
22.55 3.9435 6.6 (0,2,0)
22.95 3.8759 11.6 (1,-1,2)
23.00 3.8674 6.2 (1,1,-2)
23.16 3.8406 1.7 (0,2,-2)
25.83 3.4497 16.6 (1,-1,-2)
25.93 3.4363 23.7 (1,1,1)
26.23 3.3975 12.6 (1,0,2)
26.23 3.3970 2.4 (0,1,2)
26.39 3.3779 23.7 (2,-1,0)
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Energy Properties

Formation Energy/atom
0.66661
eV/atom
Energy/atom
-5.75172
eV/atom
Energy above Hull
0.9063
eV/atom
Uncorrected Energy
-5.5144
eV/atom
Volume/atom
26.61
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
1.1834
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.002220
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
C · 0.400
Element Family
Metalloid-Nonmetal
Solute Fraction
0.600
Interstitial Fraction
0.500

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1936
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.9232
J/mol·K
Ω Parameter
2.4722
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
28.482%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3314
smaller = more stable mixing
VEC
4.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
7.019
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8610
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1189292
Reference Citation

The crystal structure and related material properties of TlC4S4N were obtained from the Materials Project database (MP-ID: mp-1189292, 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_TlC4S4N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78425700
_cell_length_b   9.01674608
_cell_length_c   9.96828730
_cell_angle_alpha   111.25504367
_cell_angle_beta   93.90500669
_cell_angle_gamma   107.23214855
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlC4S4N
_chemical_formula_sum   'Tl2 C8 S8 N2'
_cell_volume   532.13615588
_cell_formula_units_Z   2
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  0.16240400  0.85707700  0.41946100  1.0
  Tl  Tl1  1  0.83759600  0.14292300  0.58053900  1.0
  C  C2  1  0.03785000  0.77643000  0.74553900  1.0
  C  C3  1  0.96215000  0.22357000  0.25446100  1.0
  C  C4  1  0.06733500  0.72907400  0.89358500  1.0
  C  C5  1  0.93266500  0.27092600  0.10641500  1.0
  C  C6  1  0.15337200  0.87485500  0.68777700  1.0
  C  C7  1  0.84662800  0.12514500  0.31222300  1.0
  C  C8  1  0.86453900  0.65198800  0.74705300  1.0
  C  C9  1  0.13546100  0.34801200  0.25294700  1.0
  S  S10  1  0.59071900  0.98286000  0.22526700  1.0
  S  S11  1  0.40928100  0.01714000  0.77473300  1.0
  S  S12  1  0.57508100  0.76602100  0.44388300  1.0
  S  S13  1  0.42491900  0.23397900  0.55611700  1.0
  S  S14  1  0.62681000  0.76352000  0.10747900  1.0
  S  S15  1  0.37319000  0.23648000  0.89252100  1.0
  S  S16  1  0.67720300  0.65261400  0.26873800  1.0
  S  S17  1  0.32279700  0.34738600  0.73126200  1.0
  N  N18  1  0.90373700  0.59969200  0.86712800  1.0
  N  N19  1  0.09626300  0.40030800  0.13287200  1.0
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