TeW2S3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028492 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

TeW2S3

MP-ID

mp-1028492

Elements

Sites

Density

5.6892

g/cm³

Volume

345.28

Å³

Cell a

3.2726

Cell b

3.2726

Cell c

37.2261

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 19)

2θ	d (Å)	I	hkl
2.37	37.2261	100.0	(0,0,0,1)
4.75	18.6130	34.8	(0,0,0,2)
7.12	12.4087	5.3	(0,0,0,3)
11.89	7.4452	16.5	(0,0,0,5)
14.28	6.2043	4.4	(0,0,0,6)
31.57	2.8342	3.8	(1,0,-1,0)
31.94	2.8019	2.1	(1,0,-1,2)
32.40	2.7630	2.7	(1,0,-1,3)
33.84	2.6487	2.3	(1,0,-1,5)
34.80	2.5779	1.8	(1,0,-1,6)
37.14	2.4205	10.8	(1,0,-1,8)
38.70	2.3266	1.1	(0,0,0,16)
39.98	2.2550	1.8	(1,0,-1,10)
45.00	2.0144	5.1	(1,0,-1,13)
46.85	1.9392	1.8	(1,0,-1,14)
56.22	1.6363	2.7	(2,-1,-1,0)
57.68	1.5982	1.8	(2,-1,-1,5)
69.32	1.3556	1.7	(2,0,-2,8)
79.76	1.2024	1.4	(2,-1,-1,21)

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Energy Properties

Formation Energy/atom

-0.62296

eV/atom

Energy/atom

-25.99878

eV/atom

Energy above Hull

0.0689

eV/atom

Uncorrected Energy

-7.4831

eV/atom

Volume/atom

28.77

Å³

c/a Ratio

11.3750

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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 (3)

aaacgnmd aaadbzrl aaaduknd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028492

Reference Citation

The crystal structure and related material properties of TeW2S3 were obtained from the Materials Project database (MP-ID: mp-1028492, 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   3.27260606
_cell_length_b   3.27260606
_cell_length_c   37.22606200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000118
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeW2S3
_chemical_formula_sum   'Te2 W4 S6'
_cell_volume   345.27503895
_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  0.33333300  0.66666700  0.70963100  1.0
  Te  Te1  1  0.33333300  0.66666700  0.60550700  1.0
  W  W2  1  0.33333300  0.66666700  0.09391500  1.0
  W  W3  1  0.33333300  0.66666700  0.46961700  1.0
  W  W4  1  0.66666700  0.33333300  0.28180900  1.0
  W  W5  1  0.66666700  0.33333300  0.65758500  1.0
  S  S6  1  0.33333300  0.66666700  0.32330600  1.0
  S  S7  1  0.66666700  0.33333300  0.05240700  1.0
  S  S8  1  0.66666700  0.33333300  0.42815200  1.0
  S  S9  1  0.66666700  0.33333300  0.13541000  1.0
  S  S10  1  0.66666700  0.33333300  0.51111500  1.0
  S  S11  1  0.33333300  0.66666700  0.24029600  1.0

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