TeMoWS3
High-Entropy Materials HEAMP-ID: mp-1029307 · Space group: P3m1 (#156)
Basic Information
Formula
TeMoWS3
MP-ID
mp-1029307
Elements
4
Sites
12
Density
4.6192
g/cm³
Volume
362.05
ų
Cell a
3.2716
Å
Cell b
3.2716
Å
Cell c
39.0585
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 |
|---|---|---|---|
| 2.26 | 39.0585 | 100.0 | (0,0,0,1) |
| 4.52 | 19.5292 | 19.2 | (0,0,0,2) |
| 6.79 | 13.0195 | 4.2 | (0,0,0,3) |
| 11.33 | 7.8117 | 10.7 | (0,0,0,5) |
| 13.60 | 6.5097 | 1.4 | (0,0,0,6) |
| 15.88 | 5.5798 | 1.7 | (0,0,0,7) |
| 31.58 | 2.8333 | 2.5 | (1,0,-1,0) |
| 31.66 | 2.8259 | 1.8 | (1,0,-1,1) |
| 33.65 | 2.6635 | 1.4 | (1,0,-1,5) |
| 36.67 | 2.4506 | 6.2 | (1,0,-1,8) |
| 43.92 | 2.0613 | 3.8 | (1,0,-1,13) |
| 45.64 | 1.9879 | 1.0 | (1,0,-1,14) |
| 56.23 | 1.6358 | 1.7 | (2,-1,-1,0) |
Energy Properties
Formation Energy/atom
-0.70148
eV/atom
Energy/atom
-21.86133
eV/atom
Energy above Hull
0.0587
eV/atom
Uncorrected Energy
-7.1954
eV/atom
Volume/atom
30.17
ų
c/a Ratio
11.9385
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
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-1029307
Reference Citation
The crystal structure and related material properties of TeMoWS3 were obtained from the Materials Project database (MP-ID: mp-1029307, 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 3.27162803
_cell_length_b 3.27162803
_cell_length_c 39.05846800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000071
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeMoWS3
_chemical_formula_sum 'Te2 Mo2 W2 S6'
_cell_volume 362.05427142
_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 0.41992100 1.0
Te Te1 1 0.66666700 0.33333300 0.51862600 1.0
Mo Mo2 1 0.33333300 0.66666700 0.46930600 1.0
Mo Mo3 1 0.66666700 0.33333300 0.28096300 1.0
W W4 1 0.33333300 0.66666700 0.09378900 1.0
W W5 1 0.66666700 0.33333300 0.65886000 1.0
S S6 1 0.33333300 0.66666700 0.32039400 1.0
S S7 1 0.33333300 0.66666700 0.69839900 1.0
S S8 1 0.66666700 0.33333300 0.05426200 1.0
S S9 1 0.66666700 0.33333300 0.13336200 1.0
S S10 1 0.33333300 0.66666700 0.24156800 1.0
S S11 1 0.33333300 0.66666700 0.61929700 1.0
