Tl3(V3S4)8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-685403 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Tl3(V3S4)8

MP-ID

mp-685403

Elements

Sites

Density

4.3726

g/cm³

Volume

1,086.80

Å³

Cell a

9.2027

Cell b

9.2364

Cell c

13.7103

α Angle

105.92

β Angle

103.31

γ Angle

90.83

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
6.91	12.7872	1.1	(0,0,1)
9.91	8.9247	4.0	(1,0,0)
10.41	8.5013	4.3	(0,1,-1)
10.62	8.3325	13.2	(1,0,-1)
13.41	6.6027	38.9	(1,0,1)
13.49	6.5626	28.1	(1,-1,0)
13.70	6.4654	11.4	(0,1,1)
13.78	6.4252	44.3	(1,1,-1)
13.85	6.3936	9.0	(0,0,2)
14.59	6.0700	57.5	(0,1,-2)
14.67	6.0392	10.0	(1,1,0)
14.95	5.9254	26.6	(1,0,-2)
14.97	5.9173	13.1	(1,-1,1)
15.38	5.7629	8.9	(1,-1,-1)
18.36	4.8312	18.4	(1,1,1)
19.06	4.6559	8.1	(1,-1,2)
19.26	4.6085	49.7	(0,2,-1)
19.31	4.5974	19.9	(0,1,2)
19.41	4.5739	71.8	(2,0,-1)
19.70	4.5069	3.9	(1,-1,-2)
19.90	4.4624	38.2	(2,0,0)
20.06	4.4257	41.5	(0,2,0)
20.38	4.3571	4.5	(0,1,-3)
20.74	4.2825	12.4	(1,1,-3)

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Energy Properties

Formation Energy/atom

-0.91231

eV/atom

Energy/atom

-6.97206

eV/atom

Energy above Hull

0.3758

eV/atom

Uncorrected Energy

-6.6992

eV/atom

Volume/atom

18.42

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

32.4231

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.029830

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 (2)

aaacfkwy aaacxobs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-685403

Reference Citation

The crystal structure and related material properties of Tl3(V3S4)8 were obtained from the Materials Project database (MP-ID: mp-685403, 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   9.20270100
_cell_length_b   9.23639684
_cell_length_c   13.71032898
_cell_angle_alpha   105.92492071
_cell_angle_beta   103.30851306
_cell_angle_gamma   90.82730803
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3(V3S4)8
_chemical_formula_sum   'Tl3 V24 S32'
_cell_volume   1086.79917832
_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  0.99207600  0.99897600  0.02073400  1.0
  Tl  Tl1  1  0.65158700  0.58467700  0.34788700  1.0
  Tl  Tl2  1  0.39675100  0.41117100  0.67323200  1.0
  V  V3  1  0.25768600  0.95617800  0.93810600  1.0
  V  V4  1  0.01525100  0.60041300  0.98552600  1.0
  V  V5  1  0.43522600  0.32897100  0.98941400  1.0
  V  V6  1  0.35441000  0.26094400  0.26058600  1.0
  V  V7  1  0.79050100  0.04514400  0.31208300  1.0
  V  V8  1  0.40872700  0.79452200  0.22276300  1.0
  V  V9  1  0.07795100  0.63638300  0.22018700  1.0
  V  V10  1  0.90003800  0.37539900  0.17209800  1.0
  V  V11  1  0.10795800  0.13536300  0.34693400  1.0
  V  V12  1  0.05443200  0.01950100  0.48787300  1.0
  V  V13  1  0.46352500  0.88230500  0.53429700  1.0
  V  V14  1  0.20947300  0.61983600  0.45268800  1.0
  V  V15  1  0.85295500  0.45019100  0.54949600  1.0
  V  V16  1  0.48670200  0.18887200  0.45531700  1.0
  V  V17  1  0.81602700  0.90623000  0.54573100  1.0
  V  V18  1  0.86651400  0.95454700  0.72890000  1.0
  V  V19  1  0.13060100  0.62723200  0.83669600  1.0
  V  V20  1  0.95961000  0.36918200  0.76968900  1.0
  V  V21  1  0.63317800  0.16447500  0.87083600  1.0
  V  V22  1  0.21415400  0.94746500  0.67124500  1.0
  V  V23  1  0.64245700  0.68428500  0.73704200  1.0
  V  V24  1  0.59611400  0.65913900  0.01549600  1.0
  V  V25  1  0.98892000  0.36752300  0.01197300  1.0
  V  V26  1  0.52704700  0.99106900  0.99911300  1.0
  S  S27  1  0.84408300  0.56928500  0.08645800  1.0
  S  S28  1  0.35944100  0.15398800  0.08242900  1.0
  S  S29  1  0.60266600  0.89866700  0.15398700  1.0
  S  S30  1  0.15427800  0.38885300  0.16988500  1.0
  S  S31  1  0.67263800  0.23366900  0.05467400  1.0
  S  S32  1  0.17927500  0.76302000  0.11275200  1.0
  S  S33  1  0.48441800  0.55824500  0.12505700  1.0
  S  S34  1  0.91797600  0.14251800  0.20811800  1.0
  S  S35  1  0.61165000  0.25977600  0.33405700  1.0
  S  S36  1  0.99698300  0.88688000  0.31185700  1.0
  S  S37  1  0.32915000  0.71968900  0.35781000  1.0
  S  S38  1  0.94705200  0.23046600  0.45432000  1.0
  S  S39  1  0.31793400  0.03686400  0.29281100  1.0
  S  S40  1  0.97438100  0.52763300  0.33737700  1.0
  S  S41  1  0.28691100  0.36540300  0.42212700  1.0
  S  S42  1  0.62164700  0.95973200  0.42183500  1.0
  S  S43  1  0.31008500  0.07870800  0.55249400  1.0
  S  S44  1  0.76199700  0.70275800  0.60546900  1.0
  S  S45  1  0.08231800  0.47211400  0.66824400  1.0
  S  S46  1  0.62684300  0.02730000  0.68697000  1.0
  S  S47  1  0.04174100  0.78903700  0.52695100  1.0
  S  S48  1  0.69431000  0.33489400  0.61209000  1.0
  S  S49  1  0.00134500  0.10950800  0.65748000  1.0
  S  S50  1  0.37853100  0.73448500  0.62932100  1.0
  S  S51  1  0.08533600  0.84236900  0.78044500  1.0
  S  S52  1  0.55949300  0.41392800  0.88048500  1.0
  S  S53  1  0.88440000  0.19356600  0.85771600  1.0
  S  S54  1  0.37323600  0.73297500  0.92096000  1.0
  S  S55  1  0.86513100  0.59413700  0.82750400  1.0
  S  S56  1  0.37689100  0.08277500  0.84564300  1.0
  S  S57  1  0.69371700  0.85774900  0.90761600  1.0
  S  S58  1  0.17587200  0.42061600  0.91751500  1.0

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