TeWS

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028761 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

TeWS

MP-ID

mp-1028761

Elements

Sites

Density

5.9320

g/cm³

Volume

384.63

Å³

Cell a

3.3576

Cell b

3.3576

Cell c

39.3959

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

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 6)

2θ	d (Å)	I	hkl
2.24	39.3959	100.0	(0,0,0,1)
4.49	19.6980	2.1	(0,0,0,2)
11.23	7.8792	5.6	(0,0,0,5)
35.86	2.5039	1.3	(1,-1,0,8)
35.86	2.5039	2.7	(1,0,-1,8)
43.11	2.0981	2.3	(1,0,-1,13)

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Energy Properties

Formation Energy/atom

-0.40436

eV/atom

Energy/atom

-28.67738

eV/atom

Energy above Hull

0.0957

eV/atom

Uncorrected Energy

-7.1125

eV/atom

Volume/atom

32.05

Å³

c/a Ratio

11.7334

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0039

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

2.0576

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.517%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1962

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

7.112

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.326

Family

Te-rich Multi-Component

Matrix Element

Te · 0.333

Related Tasks

Related computation task IDs (2)

aaacgnxv aaaeascf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028761

Reference Citation

The crystal structure and related material properties of TeWS were obtained from the Materials Project database (MP-ID: mp-1028761, 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_TeWS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35759649
_cell_length_b   3.35759649
_cell_length_c   39.39591000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000970
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeWS
_chemical_formula_sum   'Te4 W4 S4'
_cell_volume   384.62608188
_cell_formula_units_Z   4
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  0.95331200  1.0
  Te  Te1  1  0.66666700  0.33333300  0.04668800  1.0
  Te  Te2  1  0.66666700  0.33333300  0.14325000  1.0
  Te  Te3  1  0.33333300  0.66666700  0.85675000  1.0
  W  W4  1  0.33333300  0.66666700  0.71809200  1.0
  W  W5  1  0.33333300  0.66666700  0.09500800  1.0
  W  W6  1  0.66666700  0.33333300  0.90499200  1.0
  W  W7  1  0.66666700  0.33333300  0.28190800  1.0
  S  S8  1  0.33333300  0.66666700  0.32041000  1.0
  S  S9  1  0.66666700  0.33333300  0.67959000  1.0
  S  S10  1  0.66666700  0.33333300  0.75662900  1.0
  S  S11  1  0.33333300  0.66666700  0.24337100  1.0

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