Tl3(V3S4)8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-677069 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Tl3(V3S4)8

MP-ID

mp-677069

Elements

Sites

Density

4.6372

g/cm³

Volume

1,024.78

Å³

Cell a

9.1808

Cell b

9.4156

Cell c

12.0531

α Angle

92.65

β Angle

96.14

γ Angle

97.65

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Triclinic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
7.39	11.9614	2.6	(0,0,1)
9.50	9.3143	2.3	(0,1,0)
9.78	9.0396	1.2	(1,0,0)
11.58	7.6440	15.3	(1,0,-1)
11.68	7.5778	7.2	(0,1,-1)
12.40	7.1397	8.7	(0,1,1)
12.66	6.9906	9.2	(1,-1,0)
12.93	6.8455	11.0	(1,0,1)
14.40	6.1498	1.5	(1,-1,-1)
14.57	6.0784	7.9	(1,1,0)
14.81	5.9807	3.3	(0,0,2)
14.95	5.9273	4.1	(1,-1,1)
15.56	5.6943	25.8	(1,1,-1)
16.81	5.2727	15.7	(1,0,-2)
17.12	5.1791	21.3	(0,1,-2)
19.06	4.6571	2.8	(0,2,0)
19.12	4.6425	4.7	(1,-1,-2)
19.57	4.5363	3.4	(1,1,-2)
19.64	4.5198	3.5	(2,0,0)
19.94	4.4524	3.1	(1,-1,2)
20.03	4.4327	20.8	(0,2,-1)
20.19	4.3974	14.1	(2,0,-1)
20.20	4.3962	3.1	(1,-2,0)
20.62	4.3083	4.3	(2,-1,0)

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Energy Properties

Formation Energy/atom

-0.88767

eV/atom

Energy/atom

-6.94742

eV/atom

Energy above Hull

0.4004

eV/atom

Uncorrected Energy

-6.6746

eV/atom

Volume/atom

17.37

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

36.9166

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.036020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.542

Element Family

Metalloid-Nonmetal

Solute Fraction

0.458

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8492

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0601

J/mol·K

Ω Parameter

0.3015

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.000%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4739

smaller = more stable mixing

VEC

5.441

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.411

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7730

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.378

Family

S-rich Multi-Component

Matrix Element

S · 0.542

Related Tasks

Related computation task IDs (1)

aaaebako

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-677069

Reference Citation

The crystal structure and related material properties of Tl3(V3S4)8 were obtained from the Materials Project database (MP-ID: mp-677069, 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

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Raw CIF Data

# generated using pymatgen
data_Tl3(V3S4)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.18082700
_cell_length_b   9.41561989
_cell_length_c   12.05310721
_cell_angle_alpha   92.64926413
_cell_angle_beta   96.13869027
_cell_angle_gamma   97.64842254
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3(V3S4)8
_chemical_formula_sum   'Tl3 V24 S32'
_cell_volume   1024.78431361
_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  0.95372500  0.94816800  0.07082700  1.0
  Tl  Tl1  1  0.54138100  0.56566900  0.43559300  1.0
  Tl  Tl2  1  0.30936800  0.29522400  0.68865000  1.0
  V  V3  1  0.33393800  0.94487800  0.00269600  1.0
  V  V4  1  0.10204400  0.63952600  0.96860800  1.0
  V  V5  1  0.40116500  0.37833100  0.02568600  1.0
  V  V6  1  0.37486000  0.31959300  0.24657000  1.0
  V  V7  1  0.76466800  0.05814900  0.28762400  1.0
  V  V8  1  0.39729300  0.86132100  0.25822500  1.0
  V  V9  1  0.06516600  0.65896200  0.25500300  1.0
  V  V10  1  0.73080300  0.41735300  0.17694300  1.0
  V  V11  1  0.10760000  0.21386700  0.26953800  1.0
  V  V12  1  0.14378700  0.09326600  0.46006300  1.0
  V  V13  1  0.53515800  0.85781700  0.57790200  1.0
  V  V14  1  0.12225200  0.55193100  0.46920800  1.0
  V  V15  1  0.81420500  0.38520500  0.48308600  1.0
  V  V16  1  0.52808800  0.12504500  0.48593800  1.0
  V  V17  1  0.92333600  0.85387600  0.51505500  1.0
  V  V18  1  0.85180900  0.94116500  0.75595600  1.0
  V  V19  1  0.14021000  0.60921100  0.76761800  1.0
  V  V20  1  0.86629100  0.24739700  0.70137500  1.0
  V  V21  1  0.63659600  0.25087900  0.82919500  1.0
  V  V22  1  0.30390700  0.85211100  0.73589400  1.0
  V  V23  1  0.66872500  0.60685700  0.76604100  1.0
  V  V24  1  0.58575400  0.66303100  0.00835400  1.0
  V  V25  1  0.96115500  0.38575600  0.00818000  1.0
  V  V26  1  0.65494000  0.02878400  0.95827400  1.0
  S  S27  1  0.87508300  0.60130500  0.08641100  1.0
  S  S28  1  0.27080800  0.17039800  0.08721300  1.0
  S  S29  1  0.57108900  0.90733100  0.11879100  1.0
  S  S30  1  0.15202600  0.44132500  0.18542800  1.0
  S  S31  1  0.61028800  0.25717600  0.02870800  1.0
  S  S32  1  0.19631900  0.79303400  0.12516800  1.0
  S  S33  1  0.51247000  0.54105700  0.17077700  1.0
  S  S34  1  0.88526300  0.23048900  0.16035100  1.0
  S  S35  1  0.62527900  0.27105800  0.32959200  1.0
  S  S36  1  0.98104900  0.91293700  0.33313300  1.0
  S  S37  1  0.28198500  0.70953700  0.38123100  1.0
  S  S38  1  0.93923700  0.21085300  0.40872200  1.0
  S  S39  1  0.31636500  0.07980100  0.32286400  1.0
  S  S40  1  0.88917200  0.57996900  0.37837100  1.0
  S  S41  1  0.25828100  0.34918900  0.42508200  1.0
  S  S42  1  0.61099200  0.92137600  0.40351100  1.0
  S  S43  1  0.33340500  0.99951400  0.57484900  1.0
  S  S44  1  0.75438000  0.74826400  0.62361900  1.0
  S  S45  1  0.03443600  0.42427100  0.62193500  1.0
  S  S46  1  0.10701600  0.73966800  0.60459000  1.0
  S  S47  1  0.65833200  0.07201300  0.67263700  1.0
  S  S48  1  0.65945900  0.37649900  0.63491600  1.0
  S  S49  1  0.00251400  0.06811300  0.63102300  1.0
  S  S50  1  0.42498800  0.66354700  0.66991900  1.0
  S  S51  1  0.07984200  0.84283600  0.84668500  1.0
  S  S52  1  0.52841300  0.45815200  0.87428800  1.0
  S  S53  1  0.86614600  0.17059800  0.88675400  1.0
  S  S54  1  0.34555600  0.71498700  0.90927500  1.0
  S  S55  1  0.90102500  0.52051400  0.83506600  1.0
  S  S56  1  0.43660400  0.05307000  0.84916900  1.0
  S  S57  1  0.70905200  0.81225000  0.88446600  1.0
  S  S58  1  0.17739500  0.41799900  0.91485300  1.0

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