Te3W2S

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028755 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te3W2S

MP-ID

mp-1028755

Elements

Sites

Density

6.4059

g/cm³

Volume

405.70

Å³

Cell a

3.4558

Cell b

3.4558

Cell c

39.2260

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 21)

2θ	d (Å)	I	hkl
2.25	39.2260	100.0	(0,0,0,1)
4.51	19.6130	36.1	(0,0,0,2)
6.76	13.0753	5.6	(0,0,0,3)
11.28	7.8452	12.5	(0,0,0,5)
13.54	6.5377	2.3	(0,0,0,6)
29.85	2.9928	1.5	(1,-1,0,0)
29.85	2.9928	2.9	(1,0,-1,0)
29.94	2.9842	1.0	(1,0,-1,1)
32.01	2.7963	1.2	(1,0,-1,5)
35.13	2.5546	3.9	(1,-1,0,8)
35.13	2.5546	7.7	(1,0,-1,8)
37.81	2.3794	1.7	(1,0,-1,10)
42.55	2.1249	6.3	(1,0,-1,13)
44.28	2.0454	1.8	(1,0,-1,14)
48.75	1.8679	1.2	(0,0,0,21)
52.99	1.7279	3.4	(2,-1,-1,0)
54.37	1.6875	1.5	(2,-1,-1,5)
58.22	1.5846	1.1	(1,0,-1,21)
65.18	1.4313	1.3	(2,0,-2,8)
74.86	1.2684	1.3	(2,-1,-1,21)
88.76	1.1022	1.2	(3,-1,-2,8)

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Energy Properties

Formation Energy/atom

-0.22550

eV/atom

Energy/atom

-31.39572

eV/atom

Energy above Hull

0.0828

eV/atom

Uncorrected Energy

-6.7817

eV/atom

Volume/atom

33.81

Å³

c/a Ratio

11.3507

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

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

Te · 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

3.9202

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.223%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1821

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.556

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.436

Family

Te-rich Multi-Component

Matrix Element

Te · 0.500

Related Tasks

Related computation task IDs (2)

aaacgnxa aaadafaz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028755

Reference Citation

The crystal structure and related material properties of Te3W2S were obtained from the Materials Project database (MP-ID: mp-1028755, 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

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Raw CIF Data

# generated using pymatgen
data_Te3W2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45583037
_cell_length_b   3.45583037
_cell_length_c   39.22600500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000711
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te3W2S
_chemical_formula_sum   'Te6 W4 S2'
_cell_volume   405.70420972
_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  0.70541300  1.0
  Te  Te1  1  0.66666700  0.33333300  0.04662900  1.0
  Te  Te2  1  0.66666700  0.33333300  0.42185400  1.0
  Te  Te3  1  0.66666700  0.33333300  0.14139900  1.0
  Te  Te4  1  0.66666700  0.33333300  0.51662500  1.0
  Te  Te5  1  0.33333300  0.66666700  0.61063400  1.0
  W  W6  1  0.33333300  0.66666700  0.09398700  1.0
  W  W7  1  0.33333300  0.66666700  0.46922700  1.0
  W  W8  1  0.66666700  0.33333300  0.28164900  1.0
  W  W9  1  0.66666700  0.33333300  0.65805700  1.0
  S  S10  1  0.33333300  0.66666700  0.31959200  1.0
  S  S11  1  0.33333300  0.66666700  0.24368100  1.0

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