TeW2S3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028512 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

TeW2S3

MP-ID

mp-1028512

Elements

Sites

Density

5.0369

g/cm³

Volume

389.99

Å³

Cell a

3.2741

Cell b

3.2741

Cell c

42.0075

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 10)

2θ	d (Å)	I	hkl
2.10	42.0075	100.0	(0,0,0,1)
4.21	21.0037	7.2	(0,0,0,2)
6.31	14.0025	1.8	(0,0,0,3)
10.53	8.4015	10.7	(0,0,0,5)
12.64	7.0013	2.1	(0,0,0,6)
31.55	2.8355	1.5	(1,0,-1,0)
33.35	2.6866	1.1	(1,0,-1,5)
36.00	2.4950	3.9	(1,0,-1,8)
42.41	2.1313	3.1	(1,0,-1,13)
56.19	1.6371	1.1	(2,-1,-1,0)

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Energy Properties

Formation Energy/atom

-0.62426

eV/atom

Energy/atom

-26.00008

eV/atom

Energy above Hull

0.0676

eV/atom

Uncorrected Energy

-7.4844

eV/atom

Volume/atom

32.50

Å³

c/a Ratio

12.8301

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

1.2189

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.996%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1761

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

10.667

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.446

Family

S-rich Multi-Component

Matrix Element

S · 0.500

Related Tasks

Related computation task IDs (2)

aaacgnng aaaeapug

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028512

Reference Citation

The crystal structure and related material properties of TeW2S3 were obtained from the Materials Project database (MP-ID: mp-1028512, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_TeW2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27412798
_cell_length_b   3.27412798
_cell_length_c   42.00748500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999959
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeW2S3
_chemical_formula_sum   'Te2 W4 S6'
_cell_volume   389.98564098
_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
  Te  Te0  1  0.66666700  0.33333300  0.42355500  1.0
  Te  Te1  1  0.66666700  0.33333300  0.51578900  1.0
  W  W2  1  0.33333300  0.66666700  0.09372000  1.0
  W  W3  1  0.33333300  0.66666700  0.46967500  1.0
  W  W4  1  0.66666700  0.33333300  0.27948600  1.0
  W  W5  1  0.66666700  0.33333300  0.66004700  1.0
  S  S6  1  0.33333300  0.66666700  0.31623300  1.0
  S  S7  1  0.33333300  0.66666700  0.69681200  1.0
  S  S8  1  0.66666700  0.33333300  0.05695800  1.0
  S  S9  1  0.66666700  0.33333300  0.13048600  1.0
  S  S10  1  0.33333300  0.66666700  0.24271300  1.0
  S  S11  1  0.33333300  0.66666700  0.62327600  1.0

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