TeMoWS3
High-Entropy Materials HEAMP-ID: mp-1027303 · Space group: P3m1 (#156)
Basic Information
Formula
TeMoWS3
MP-ID
mp-1027303
Elements
4
Sites
12
Density
4.8563
g/cm³
Volume
344.38
ų
Cell a
3.2706
Å
Cell b
3.2706
Å
Cell c
37.1753
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 12)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 2.38 | 37.1753 | 100.0 | (0,0,0,1) |
| 4.75 | 18.5877 | 12.2 | (0,0,0,2) |
| 7.13 | 12.3918 | 1.9 | (0,0,0,3) |
| 11.90 | 7.4351 | 9.3 | (0,0,0,5) |
| 14.30 | 6.1959 | 2.8 | (0,0,0,6) |
| 31.59 | 2.8324 | 2.5 | (1,0,-1,0) |
| 31.68 | 2.8242 | 1.2 | (1,0,-1,1) |
| 32.42 | 2.7612 | 1.0 | (1,0,-1,3) |
| 37.18 | 2.4186 | 6.5 | (1,0,-1,8) |
| 45.05 | 2.0124 | 1.0 | (1,-1,0,13) |
| 45.05 | 2.0124 | 2.1 | (1,0,-1,13) |
| 56.25 | 1.6353 | 1.1 | (2,-1,-1,0) |
Energy Properties
Formation Energy/atom
-0.69983
eV/atom
Energy/atom
-21.85968
eV/atom
Energy above Hull
0.0603
eV/atom
Uncorrected Energy
-7.1938
eV/atom
Volume/atom
28.70
ų
c/a Ratio
11.3666
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0026
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
S · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2425
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.3298
J/mol·K
Ω Parameter
1.9959
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.996%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2025
smaller = more stable mixing
VEC
5.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
7.314
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8962
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1027303
Reference Citation
The crystal structure and related material properties of TeMoWS3 were obtained from the Materials Project database (MP-ID: mp-1027303, 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_TeMoWS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27057832
_cell_length_b 3.27057832
_cell_length_c 37.17529700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000643
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeMoWS3
_chemical_formula_sum 'Te2 Mo2 W2 S6'
_cell_volume 344.37701473
_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 0.70944000 1.0
Te Te1 1 0.33333300 0.66666700 0.60571500 1.0
Mo Mo2 1 0.33333300 0.66666700 0.09391000 1.0
Mo Mo3 1 0.66666700 0.33333300 0.65759500 1.0
W W4 1 0.33333300 0.66666700 0.46960600 1.0
W W5 1 0.66666700 0.33333300 0.28180000 1.0
S S6 1 0.33333300 0.66666700 0.32339900 1.0
S S7 1 0.66666700 0.33333300 0.05250800 1.0
S S8 1 0.66666700 0.33333300 0.42804600 1.0
S S9 1 0.66666700 0.33333300 0.13532800 1.0
S S10 1 0.66666700 0.33333300 0.51119100 1.0
S S11 1 0.33333300 0.66666700 0.24020900 1.0
