TeW2SeS2

High-Entropy Materials HEA

MP-ID: mp-1028468 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

TeW2SeS2

MP-ID

mp-1028468

Elements

Sites

Density

5.9383

g/cm³

Volume

357.02

Å³

Cell a

3.3064

Cell b

3.3064

Cell c

37.7100

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 15)

2θ	d (Å)	I	hkl
2.34	37.7100	100.0	(0,0,0,1)
4.69	18.8550	19.1	(0,0,0,2)
7.03	12.5700	2.9	(0,0,0,3)
11.73	7.5420	11.1	(0,0,0,5)
14.09	6.2850	2.7	(0,0,0,6)
31.24	2.8634	2.7	(1,0,-1,0)
31.60	2.8309	1.0	(1,0,-1,2)
32.06	2.7919	1.3	(1,0,-1,3)
33.47	2.6770	1.0	(1,0,-1,5)
34.42	2.6057	1.0	(1,0,-1,6)
36.72	2.4473	7.6	(1,0,-1,8)
44.46	2.0378	4.0	(1,0,-1,13)
46.28	1.9619	1.4	(1,0,-1,14)
55.59	1.6532	2.0	(2,-1,-1,0)
78.67	1.2163	1.1	(2,-1,-1,21)

Get direct link

Energy Properties

Formation Energy/atom

-0.48042

eV/atom

Energy/atom

-26.90250

eV/atom

Energy above Hull

0.1414

eV/atom

Uncorrected Energy

-7.3172

eV/atom

Volume/atom

29.75

Å³

c/a Ratio

11.4053

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

2.4310

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.524%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1721

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

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacgnll aaadukpv aaaeambr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028468

Reference Citation

The crystal structure and related material properties of TeW2SeS2 were obtained from the Materials Project database (MP-ID: mp-1028468, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_TeW2SeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.30636828
_cell_length_b   3.30636828
_cell_length_c   37.71000000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000551
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeW2SeS2
_chemical_formula_sum   'Te2 W4 Se2 S4'
_cell_volume   357.01757060
_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  0.70859500  1.0
  Te  Te1  1  0.33333300  0.66666700  0.60658900  1.0
  W  W2  1  0.33333300  0.66666700  0.09392800  1.0
  W  W3  1  0.33333300  0.66666700  0.46958600  1.0
  W  W4  1  0.66666700  0.33333300  0.28180000  1.0
  W  W5  1  0.66666700  0.33333300  0.65760000  1.0
  Se  Se6  1  0.66666700  0.33333300  0.42482500  1.0
  Se  Se7  1  0.66666700  0.33333300  0.51438300  1.0
  S  S8  1  0.33333300  0.66666700  0.32247700  1.0
  S  S9  1  0.66666700  0.33333300  0.05324000  1.0
  S  S10  1  0.66666700  0.33333300  0.13460500  1.0
  S  S11  1  0.33333300  0.66666700  0.24112000  1.0

Get direct link