TeW2Se2S

High-Entropy Materials HEA

MP-ID: mp-1028704 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

TeW2Se2S

MP-ID

mp-1028704

Elements

Sites

Density

6.1647

g/cm³

Volume

369.17

Å³

Cell a

3.3433

Cell b

3.3433

Cell c

38.1365

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 19)

2θ	d (Å)	I	hkl
2.32	38.1365	100.0	(0,0,0,1)
4.63	19.0682	35.1	(0,0,0,2)
6.95	12.7122	4.9	(0,0,0,3)
11.60	7.6273	15.1	(0,0,0,5)
13.93	6.3561	3.4	(0,0,0,6)
30.88	2.8954	3.9	(1,0,-1,0)
31.25	2.8626	1.2	(1,0,-1,2)
31.69	2.8231	1.3	(1,0,-1,3)
33.09	2.7069	2.1	(1,0,-1,5)
34.03	2.6349	1.4	(1,0,-1,6)
36.30	2.4747	10.9	(1,0,-1,8)
39.06	2.3061	1.7	(1,0,-1,10)
43.94	2.0607	6.1	(1,0,-1,13)
45.73	1.9840	1.4	(1,0,-1,14)
50.24	1.8160	1.0	(0,0,0,21)
54.93	1.6717	3.1	(2,-1,-1,0)
56.34	1.6329	1.7	(2,-1,-1,5)
67.63	1.3852	1.8	(2,0,-2,8)
77.63	1.2299	1.1	(2,-1,-1,21)

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Energy Properties

Formation Energy/atom

-0.34512

eV/atom

Energy/atom

-27.81345

eV/atom

Energy above Hull

0.2067

eV/atom

Uncorrected Energy

-7.1585

eV/atom

Volume/atom

30.76

Å³

c/a Ratio

11.4068

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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)

aaacgnuk aaaeanyn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028704

Reference Citation

The crystal structure and related material properties of TeW2Se2S were obtained from the Materials Project database (MP-ID: mp-1028704, 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   3.34332219
_cell_length_b   3.34332219
_cell_length_c   38.13645900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000368
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeW2Se2S
_chemical_formula_sum   'Te2 W4 Se4 S2'
_cell_volume   369.17088457
_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  0.70759800  1.0
  Te  Te1  1  0.33333300  0.66666700  0.60754800  1.0
  W  W2  1  0.33333300  0.66666700  0.09390500  1.0
  W  W3  1  0.33333300  0.66666700  0.46963100  1.0
  W  W4  1  0.66666700  0.33333300  0.28180500  1.0
  W  W5  1  0.66666700  0.33333300  0.65759300  1.0
  Se  Se6  1  0.66666700  0.33333300  0.04996700  1.0
  Se  Se7  1  0.66666700  0.33333300  0.42568000  1.0
  Se  Se8  1  0.66666700  0.33333300  0.13785600  1.0
  Se  Se9  1  0.66666700  0.33333300  0.51357500  1.0
  S  S10  1  0.33333300  0.66666700  0.32171600  1.0
  S  S11  1  0.33333300  0.66666700  0.24187300  1.0

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