TeMoWSeS2
High-Entropy Materials HEAMP-ID: mp-1027609 · Space group: P3m1 (#156)
Basic Information
Formula
TeMoWSeS2
MP-ID
mp-1027609
Elements
5
Sites
12
Density
5.0963
g/cm³
Volume
358.72
ų
Cell a
3.3110
Å
Cell b
3.3110
Å
Cell c
37.7849
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)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 2.34 | 37.7849 | 100.0 | (0,0,0,1) |
| 4.68 | 18.8924 | 13.0 | (0,0,0,2) |
| 7.02 | 12.5950 | 1.9 | (0,0,0,3) |
| 11.71 | 7.5570 | 6.1 | (0,0,0,5) |
| 14.06 | 6.2975 | 1.2 | (0,0,0,6) |
| 31.19 | 2.8674 | 1.7 | (1,0,-1,0) |
| 36.66 | 2.4510 | 4.6 | (1,0,-1,8) |
| 44.38 | 2.0412 | 2.5 | (1,0,-1,13) |
| 55.51 | 1.6555 | 1.3 | (2,-1,-1,0) |
Energy Properties
Formation Energy/atom
-0.49633
eV/atom
Energy/atom
-22.70243
eV/atom
Energy above Hull
0.2098
eV/atom
Uncorrected Energy
-6.9905
eV/atom
Volume/atom
29.89
ų
c/a Ratio
11.4121
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0016
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
S · 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
1.5607
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
12.9757
J/mol·K
Ω Parameter
3.8076
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.524%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1982
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
4.876
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9697
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1027609
Reference Citation
The crystal structure and related material properties of TeMoWSeS2 were obtained from the Materials Project database (MP-ID: mp-1027609, 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_TeMoWSeS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31095016
_cell_length_b 3.31095016
_cell_length_c 37.78488600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000328
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeMoWSeS2
_chemical_formula_sum 'Te2 Mo2 W2 Se2 S4'
_cell_volume 358.71870354
_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 0.70866500 1.0
Te Te1 1 0.33333300 0.66666700 0.60692500 1.0
Mo Mo2 1 0.33333300 0.66666700 0.09392100 1.0
Mo Mo3 1 0.66666700 0.33333300 0.28179800 1.0
W W4 1 0.33333300 0.66666700 0.46939600 1.0
W W5 1 0.66666700 0.33333300 0.65779700 1.0
Se Se6 1 0.66666700 0.33333300 0.42481900 1.0
Se Se7 1 0.66666700 0.33333300 0.51408700 1.0
S S8 1 0.33333300 0.66666700 0.32221100 1.0
S S9 1 0.66666700 0.33333300 0.05347800 1.0
S S10 1 0.66666700 0.33333300 0.13431500 1.0
S S11 1 0.33333300 0.66666700 0.24133600 1.0
