Te2W2SeS

High-Entropy Materials HEA

MP-ID: mp-1028912 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te2W2SeS

MP-ID

mp-1028912

Elements

Sites

Density

6.2355

g/cm³

Volume

390.89

Å³

Cell a

3.3984

Cell b

3.3984

Cell c

39.0812

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 6)

2θ	d (Å)	I	hkl
2.26	39.0812	100.0	(0,0,0,1)
4.52	19.5406	3.9	(0,0,0,2)
11.32	7.8162	6.0	(0,0,0,5)
30.37	2.9431	1.7	(1,0,-1,0)
35.61	2.5210	4.7	(1,0,-1,8)
43.01	2.1031	1.8	(1,0,-1,13)

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Energy Properties

Formation Energy/atom

-0.27764

eV/atom

Energy/atom

-29.59691

eV/atom

Energy above Hull

0.1524

eV/atom

Uncorrected Energy

-6.9624

eV/atom

Volume/atom

32.57

Å³

c/a Ratio

11.4999

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

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

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

5.0353

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.439%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1905

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

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgoda aaaeaqny

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028912

Reference Citation

The crystal structure and related material properties of Te2W2SeS were obtained from the Materials Project database (MP-ID: mp-1028912, 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_Te2W2SeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39841326
_cell_length_b   3.39841326
_cell_length_c   39.08121700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998556
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2W2SeS
_chemical_formula_sum   'Te4 W4 Se2 S2'
_cell_volume   390.88693332
_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  0.32975600  1.0
  Te  Te1  1  0.66666700  0.33333300  0.42164900  1.0
  Te  Te2  1  0.66666700  0.33333300  0.51800900  1.0
  Te  Te3  1  0.33333300  0.66666700  0.23340600  1.0
  W  W4  1  0.33333300  0.66666700  0.09390500  1.0
  W  W5  1  0.33333300  0.66666700  0.46985800  1.0
  W  W6  1  0.66666700  0.33333300  0.28155700  1.0
  W  W7  1  0.66666700  0.33333300  0.65760300  1.0
  Se  Se8  1  0.33333300  0.66666700  0.69994000  1.0
  Se  Se9  1  0.33333300  0.66666700  0.61521900  1.0
  S  S10  1  0.66666700  0.33333300  0.05537600  1.0
  S  S11  1  0.66666700  0.33333300  0.13247100  1.0

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