Te2W2SeS
High-Entropy Materials HEAMP-ID: mp-1028732 · Space group: P3m1 (#156)
Basic Information
Formula
Te2W2SeS
MP-ID
mp-1028732
Elements
4
Sites
12
Density
6.2744
g/cm³
Volume
388.46
ų
Cell a
3.3969
Å
Cell b
3.3969
Å
Cell c
38.8731
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 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 2.27 | 38.8731 | 100.0 | (0,0,0,1) |
| 4.55 | 19.4366 | 22.4 | (0,0,0,2) |
| 6.82 | 12.9577 | 3.4 | (0,0,0,3) |
| 11.38 | 7.7746 | 10.2 | (0,0,0,5) |
| 13.67 | 6.4789 | 2.0 | (0,0,0,6) |
| 30.38 | 2.9418 | 3.1 | (1,0,-1,0) |
| 32.54 | 2.7514 | 1.4 | (1,0,-1,5) |
| 35.68 | 2.5166 | 8.3 | (1,0,-1,8) |
| 38.37 | 2.3458 | 1.0 | (1,0,-1,10) |
| 43.14 | 2.0971 | 4.6 | (1,0,-1,13) |
| 44.89 | 2.0193 | 1.4 | (1,0,-1,14) |
| 53.99 | 1.6985 | 1.6 | (2,-1,-1,0) |
| 55.37 | 1.6593 | 1.2 | (2,-1,-1,5) |
Energy Properties
Formation Energy/atom
-0.27757
eV/atom
Energy/atom
-29.59685
eV/atom
Energy above Hull
0.1525
eV/atom
Uncorrected Energy
-6.9624
eV/atom
Volume/atom
32.37
ų
c/a Ratio
11.4437
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
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
Te · 0.333
Element Family
Metalloid-Nonmetal
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
5.0353
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.439%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1905
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-1028732
Reference Citation
The crystal structure and related material properties of Te2W2SeS were obtained from the Materials Project database (MP-ID: mp-1028732, 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_Te2W2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39690969
_cell_length_b 3.39690969
_cell_length_c 38.87313900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999402
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2W2SeS
_chemical_formula_sum 'Te4 W4 Se2 S2'
_cell_volume 388.46175841
_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 0.00000000 0.00000000 0.70601100 1.0
Te Te1 1 0.33333300 0.66666700 0.42115900 1.0
Te Te2 1 0.33333300 0.66666700 0.51803200 1.0
Te Te3 1 0.00000000 0.00000000 0.60914600 1.0
W W4 1 0.00000000 0.00000000 0.09392900 1.0
W W5 1 0.00000000 0.00000000 0.46961000 1.0
W W6 1 0.33333300 0.66666700 0.28180600 1.0
W W7 1 0.33333300 0.66666700 0.65761400 1.0
Se Se8 1 0.33333300 0.66666700 0.05135500 1.0
Se Se9 1 0.33333300 0.66666700 0.13649600 1.0
S S10 1 0.00000000 0.00000000 0.32059700 1.0
S S11 1 0.00000000 0.00000000 0.24299200 1.0
