Te2Mo3WS6
High-Entropy Materials HEAMP-ID: mp-1027567 · Space group: P3m1 (#156)
Basic Information
Formula
Te2Mo3WS6
MP-ID
mp-1027567
Elements
4
Sites
12
Density
4.3490
g/cm³
Volume
350.99
ų
Cell a
3.2751
Å
Cell b
3.2751
Å
Cell c
37.7848
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 |
|---|---|---|---|
| 2.34 | 37.7848 | 100.0 | (0,0,0,1) |
| 4.68 | 18.8924 | 13.6 | (0,0,0,2) |
| 7.02 | 12.5949 | 3.9 | (0,0,0,3) |
| 11.71 | 7.5570 | 7.5 | (0,0,0,5) |
| 14.06 | 6.2975 | 1.2 | (0,0,0,6) |
| 16.42 | 5.3978 | 1.0 | (0,0,0,7) |
| 31.54 | 2.8363 | 2.0 | (1,0,-1,0) |
| 33.75 | 2.6554 | 1.1 | (1,0,-1,5) |
| 36.97 | 2.4316 | 3.6 | (1,0,-1,8) |
| 36.97 | 2.4316 | 1.8 | (1,-1,0,8) |
| 44.64 | 2.0299 | 1.9 | (1,0,-1,13) |
Energy Properties
Formation Energy/atom
-0.72208
eV/atom
Energy/atom
-19.77394
eV/atom
Energy above Hull
0.0587
eV/atom
Uncorrected Energy
-7.0313
eV/atom
Volume/atom
29.25
ų
c/a Ratio
11.5370
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0005
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
1.1988
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.9672
J/mol·K
Ω Parameter
2.3811
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.996%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2126
smaller = more stable mixing
VEC
5.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
5.637
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8648
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1027567
Reference Citation
The crystal structure and related material properties of Te2Mo3WS6 were obtained from the Materials Project database (MP-ID: mp-1027567, 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_Te2Mo3WS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27508765
_cell_length_b 3.27508765
_cell_length_c 37.78481700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999287
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Mo3WS6
_chemical_formula_sum 'Te2 Mo3 W1 S6'
_cell_volume 350.98927001
_cell_formula_units_Z 1
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 0.33278800 1.0
Te Te1 1 0.33333300 0.66666700 0.23086100 1.0
Mo Mo2 1 0.33333300 0.66666700 0.09358400 1.0
Mo Mo3 1 0.33333300 0.66666700 0.46990800 1.0
Mo Mo4 1 0.66666700 0.33333300 0.28184000 1.0
W W5 1 0.66666700 0.33333300 0.65758900 1.0
S S6 1 0.33333300 0.66666700 0.69838300 1.0
S S7 1 0.66666700 0.33333300 0.05283700 1.0
S S8 1 0.66666700 0.33333300 0.42926100 1.0
S S9 1 0.66666700 0.33333300 0.13432200 1.0
S S10 1 0.66666700 0.33333300 0.51060200 1.0
S S11 1 0.33333300 0.66666700 0.61677300 1.0
