TeW2Se2S

High-Entropy Materials HEA

MP-ID: mp-1028887 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

TeW2Se2S

MP-ID

mp-1028887

Elements

Sites

Density

6.1713

g/cm³

Volume

368.78

Å³

Cell a

3.3420

Cell b

3.3420

Cell c

38.1260

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 14)

2θ	d (Å)	I	hkl
2.32	38.1260	100.0	(0,0,0,1)
4.64	19.0630	13.8	(0,0,0,2)
6.96	12.7087	2.4	(0,0,0,3)
11.61	7.6252	9.6	(0,0,0,5)
13.94	6.3543	2.1	(0,0,0,6)
30.90	2.8943	2.6	(1,0,-1,0)
33.11	2.7059	1.3	(1,0,-1,5)
36.32	2.4738	6.9	(1,0,-1,8)
43.95	2.0600	4.0	(1,0,-1,13)
45.75	1.9833	1.5	(1,0,-1,14)
54.95	1.6710	2.0	(2,-1,-1,0)
56.37	1.6323	1.1	(2,-1,-1,5)
67.66	1.3847	1.1	(2,0,-2,8)
77.66	1.2295	1.1	(2,-1,-1,21)

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Energy Properties

Formation Energy/atom

-0.34509

eV/atom

Energy/atom

-27.81342

eV/atom

Energy above Hull

0.2068

eV/atom

Uncorrected Energy

-7.1585

eV/atom

Volume/atom

30.73

Å³

c/a Ratio

11.4081

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

W · 0.333

Element Family

5d-TM

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

4.9168

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.764%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1678

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)

aaacgobl aaaeannr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028887

Reference Citation

The crystal structure and related material properties of TeW2Se2S were obtained from the Materials Project database (MP-ID: mp-1028887, 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_TeW2Se2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34200009
_cell_length_b   3.34200009
_cell_length_c   38.12599000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000172
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeW2Se2S
_chemical_formula_sum   'Te2 W4 Se4 S2'
_cell_volume   368.77771371
_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  0.70756500  1.0
  Te  Te1  1  0.33333300  0.66666700  0.60756100  1.0
  W  W2  1  0.33333300  0.66666700  0.09392700  1.0
  W  W3  1  0.33333300  0.66666700  0.46962600  1.0
  W  W4  1  0.66666700  0.33333300  0.28179300  1.0
  W  W5  1  0.66666700  0.33333300  0.65757300  1.0
  Se  Se6  1  0.33333300  0.66666700  0.32567300  1.0
  Se  Se7  1  0.66666700  0.33333300  0.42574800  1.0
  Se  Se8  1  0.66666700  0.33333300  0.51353900  1.0
  Se  Se9  1  0.33333300  0.66666700  0.23789100  1.0
  S  S10  1  0.66666700  0.33333300  0.05398400  1.0
  S  S11  1  0.66666700  0.33333300  0.13386800  1.0

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