TeW2Se2S
High-Entropy Materials HEAMP-ID: mp-1028683 · Space group: P3m1 (#156)
Basic Information
Formula
TeW2Se2S
MP-ID
mp-1028683
Elements
4
Sites
12
Density
6.1684
g/cm³
Volume
368.95
ų
Cell a
3.3419
Å
Cell b
3.3419
Å
Cell c
38.1451
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 11)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 2.32 | 38.1451 | 100.0 | (0,0,0,1) |
| 4.63 | 19.0725 | 6.8 | (0,0,0,2) |
| 6.95 | 12.7150 | 1.5 | (0,0,0,3) |
| 11.60 | 7.6290 | 7.6 | (0,0,0,5) |
| 13.93 | 6.3575 | 1.3 | (0,0,0,6) |
| 30.90 | 2.8942 | 2.1 | (1,0,-1,0) |
| 33.10 | 2.7060 | 1.0 | (1,0,-1,5) |
| 36.31 | 2.4741 | 5.5 | (1,0,-1,8) |
| 43.94 | 2.0605 | 3.1 | (1,0,-1,13) |
| 45.73 | 1.9839 | 1.1 | (1,0,-1,14) |
| 54.95 | 1.6710 | 1.0 | (2,-1,-1,0) |
Energy Properties
Formation Energy/atom
-0.34491
eV/atom
Energy/atom
-27.81324
eV/atom
Energy above Hull
0.2069
eV/atom
Uncorrected Energy
-7.1583
eV/atom
Volume/atom
30.75
ų
c/a Ratio
11.4141
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0023
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
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
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1028683
Reference Citation
The crystal structure and related material properties of TeW2Se2S were obtained from the Materials Project database (MP-ID: mp-1028683, 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 3.34193422
_cell_length_b 3.34193422
_cell_length_c 38.14508700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000443
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeW2Se2S
_chemical_formula_sum 'Te2 W4 Se4 S2'
_cell_volume 368.94787871
_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 0.33177300 1.0
Te Te1 1 0.33333300 0.66666700 0.23176700 1.0
W W2 1 0.33333300 0.66666700 0.09391000 1.0
W W3 1 0.33333300 0.66666700 0.46969700 1.0
W W4 1 0.66666700 0.33333300 0.28176900 1.0
W W5 1 0.66666700 0.33333300 0.65753400 1.0
Se Se6 1 0.33333300 0.66666700 0.70142600 1.0
Se Se7 1 0.66666700 0.33333300 0.42580700 1.0
Se Se8 1 0.66666700 0.33333300 0.51358500 1.0
Se Se9 1 0.33333300 0.66666700 0.61364900 1.0
S S10 1 0.66666700 0.33333300 0.05398700 1.0
S S11 1 0.66666700 0.33333300 0.13384500 1.0
