TeWS

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028526 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

TeWS

MP-ID

mp-1028526

Elements

Sites

Density

5.9251

g/cm³

Volume

385.08

Å³

Cell a

3.3598

Cell b

3.3598

Cell c

39.3893

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 11)

2θ	d (Å)	I	hkl
2.24	39.3893	100.0	(0,0,0,1)
4.49	19.6946	11.9	(0,0,0,2)
6.73	13.1298	2.2	(0,0,0,3)
11.23	7.8779	8.2	(0,0,0,5)
13.49	6.5649	1.7	(0,0,0,6)
30.73	2.9097	1.4	(1,0,-1,0)
32.81	2.7295	1.1	(1,0,-1,5)
35.85	2.5050	5.7	(1,0,-1,8)
43.10	2.0987	3.3	(1,0,-1,13)
44.81	2.0226	1.0	(1,0,-1,14)
54.63	1.6799	1.1	(2,-1,-1,0)

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Energy Properties

Formation Energy/atom

-0.40388

eV/atom

Energy/atom

-28.67690

eV/atom

Energy above Hull

0.0962

eV/atom

Uncorrected Energy

-7.1120

eV/atom

Volume/atom

32.09

Å³

c/a Ratio

11.7236

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

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 · 0.333

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

0.325

Family

Te-rich Multi-Component

Matrix Element

Te · 0.333

Related Tasks

Related computation task IDs (2)

aaacgnon aaaeaxsp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028526

Reference Citation

The crystal structure and related material properties of TeWS were obtained from the Materials Project database (MP-ID: mp-1028526, 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   3.35984241
_cell_length_b   3.35984241
_cell_length_c   39.38924500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000811
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeWS
_chemical_formula_sum   'Te4 W4 S4'
_cell_volume   385.07566011
_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  0.70703000  1.0
  Te  Te1  1  0.66666700  0.33333300  0.42032800  1.0
  Te  Te2  1  0.66666700  0.33333300  0.51678000  1.0
  Te  Te3  1  0.33333300  0.66666700  0.61057600  1.0
  W  W4  1  0.33333300  0.66666700  0.09391400  1.0
  W  W5  1  0.33333300  0.66666700  0.46849200  1.0
  W  W6  1  0.66666700  0.33333300  0.28163500  1.0
  W  W7  1  0.66666700  0.33333300  0.65881200  1.0
  S  S8  1  0.33333300  0.66666700  0.32019800  1.0
  S  S9  1  0.66666700  0.33333300  0.05539300  1.0
  S  S10  1  0.66666700  0.33333300  0.13246800  1.0
  S  S11  1  0.33333300  0.66666700  0.24312100  1.0

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