Te2Mo3WS6
High-Entropy Materials HEAMP-ID: mp-1027916 · Space group: P3m1 (#156)
Basic Information
Formula
Te2Mo3WS6
MP-ID
mp-1027916
Elements
4
Sites
12
Density
4.2510
g/cm³
Volume
359.08
ų
Cell a
3.2737
Å
Cell b
3.2737
Å
Cell c
38.6893
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 |
|---|---|---|---|
| 2.28 | 38.6893 | 100.0 | (0,0,0,1) |
| 4.57 | 19.3446 | 17.4 | (0,0,0,2) |
| 6.85 | 12.8964 | 3.0 | (0,0,0,3) |
| 11.44 | 7.7379 | 9.5 | (0,0,0,5) |
| 13.73 | 6.4482 | 2.5 | (0,0,0,6) |
| 31.56 | 2.8351 | 2.7 | (1,0,-1,0) |
| 31.64 | 2.8275 | 1.0 | (1,0,-1,1) |
| 36.75 | 2.4458 | 3.9 | (1,0,-1,8) |
| 36.75 | 2.4458 | 1.9 | (1,-1,0,8) |
| 44.12 | 2.0528 | 2.3 | (1,0,-1,13) |
| 44.12 | 2.0528 | 1.2 | (1,-1,0,13) |
| 45.86 | 1.9789 | 1.1 | (1,0,-1,14) |
| 56.20 | 1.6368 | 1.0 | (2,-1,-1,0) |
Energy Properties
Formation Energy/atom
-0.72203
eV/atom
Energy/atom
-19.77390
eV/atom
Energy above Hull
0.0588
eV/atom
Uncorrected Energy
-7.0312
eV/atom
Volume/atom
29.92
ų
c/a Ratio
11.8183
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
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-1027916
Reference Citation
The crystal structure and related material properties of Te2Mo3WS6 were obtained from the Materials Project database (MP-ID: mp-1027916, 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 3.27367550
_cell_length_b 3.27367550
_cell_length_c 38.68924600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998985
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Mo3WS6
_chemical_formula_sum 'Te2 Mo3 W1 S6'
_cell_volume 359.08081143
_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 0.00000000 0.00000000 0.70919500 1.0
Te Te1 1 0.00000000 0.00000000 0.60974200 1.0
Mo Mo2 1 0.00000000 0.00000000 0.09346100 1.0
Mo Mo3 1 0.33333300 0.66666700 0.28208800 1.0
Mo Mo4 1 0.33333300 0.66666700 0.65947300 1.0
W W5 1 0.00000000 0.00000000 0.46792600 1.0
S S6 1 0.00000000 0.00000000 0.32184400 1.0
S S7 1 0.33333300 0.66666700 0.05370800 1.0
S S8 1 0.33333300 0.66666700 0.42797900 1.0
S S9 1 0.33333300 0.66666700 0.13320200 1.0
S S10 1 0.33333300 0.66666700 0.50787100 1.0
S S11 1 0.00000000 0.00000000 0.24226100 1.0
