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TeW2SeS2

High-Entropy Materials HEA

MP-ID: mp-1028542 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula
TeW2SeS2
MP-ID
mp-1028542
Elements
4
Sites
12
Density
5.7302
g/cm³
Volume
369.98
ų
Cell a
3.3065
Å
Cell b
3.3065
Å
Cell c
39.0775
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P3m1
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 9)
2θd (Å)Ihkl
2.26 39.0775 100.0 (0,0,0,1)
4.52 19.5388 9.6 (0,0,0,2)
6.79 13.0259 2.0 (0,0,0,3)
11.32 7.8155 9.2 (0,0,0,5)
13.60 6.5129 1.8 (0,0,0,6)
31.24 2.8635 1.9 (1,0,-1,0)
36.37 2.4703 5.3 (1,0,-1,8)
43.66 2.0733 1.1 (1,-1,0,13)
43.66 2.0733 2.2 (1,0,-1,13)
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Energy Properties

Formation Energy/atom
-0.48173
eV/atom
Energy/atom
-26.90380
eV/atom
Energy above Hull
0.1401
eV/atom
Uncorrected Energy
-7.3185
eV/atom
Volume/atom
30.83
ų
c/a Ratio
11.8185

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0008
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

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
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)
aaacgnou aaaeavak

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1028542
Reference Citation

The crystal structure and related material properties of TeW2SeS2 were obtained from the Materials Project database (MP-ID: mp-1028542, 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
Raw CIF Data 
# generated using pymatgen
data_TeW2SeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.30645833
_cell_length_b   3.30645833
_cell_length_c   39.07754000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000651
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeW2SeS2
_chemical_formula_sum   'Te2 W4 Se2 S4'
_cell_volume   369.98483706
_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  0.66666700  0.33333300  0.41965300  1.0
  Te  Te1  1  0.66666700  0.33333300  0.51808000  1.0
  W  W2  1  0.33333300  0.66666700  0.09391700  1.0
  W  W3  1  0.33333300  0.66666700  0.46886400  1.0
  W  W4  1  0.66666700  0.33333300  0.28112600  1.0
  W  W5  1  0.66666700  0.33333300  0.65900900  1.0
  Se  Se6  1  0.33333300  0.66666700  0.70219600  1.0
  Se  Se7  1  0.33333300  0.66666700  0.61579100  1.0
  S  S8  1  0.33333300  0.66666700  0.32037300  1.0
  S  S9  1  0.66666700  0.33333300  0.05469500  1.0
  S  S10  1  0.66666700  0.33333300  0.13314300  1.0
  S  S11  1  0.33333300  0.66666700  0.24190200  1.0
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