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Te6MoW3S2

High-Entropy Materials HEA

MP-ID: mp-1028708 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula
Te6MoW3S2
MP-ID
mp-1028708
Elements
4
Sites
12
Density
6.0321
g/cm³
Volume
406.64
ų
Cell a
3.4516
Å
Cell b
3.4516
Å
Cell c
39.4135
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)
2θd (Å)Ihkl
2.24 39.4135 100.0 (0,0,0,1)
4.48 19.7068 11.1 (0,0,0,2)
6.73 13.1378 2.8 (0,0,0,3)
11.22 7.8827 6.3 (0,0,0,5)
29.89 2.9892 2.3 (1,0,-1,0)
35.12 2.5556 6.1 (1,0,-1,8)
42.47 2.1286 3.5 (1,0,-1,13)
44.19 2.0494 1.1 (1,0,-1,14)
53.06 1.7258 1.8 (2,-1,-1,0)
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Energy Properties

Formation Energy/atom
-0.27962
eV/atom
Energy/atom
-29.34185
eV/atom
Energy above Hull
0.0764
eV/atom
Uncorrected Energy
-6.6544
eV/atom
Volume/atom
33.89
ų
c/a Ratio
11.4190

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0015
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
Te · 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
5.2920
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.223%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1819
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
2.997
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8648
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)
aaacgnvc aaacyrvf

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1028708
Reference Citation

The crystal structure and related material properties of Te6MoW3S2 were obtained from the Materials Project database (MP-ID: mp-1028708, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Te6MoW3S2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45159169
_cell_length_b   3.45159169
_cell_length_c   39.41352400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999410
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te6MoW3S2
_chemical_formula_sum   'Te6 Mo1 W3 S2'
_cell_volume   406.64436149
_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  0.32898400  1.0
  Te  Te1  1  0.00000000  0.00000000  0.70479200  1.0
  Te  Te2  1  0.33333300  0.66666700  0.42269500  1.0
  Te  Te3  1  0.33333300  0.66666700  0.51660700  1.0
  Te  Te4  1  0.00000000  0.00000000  0.23450300  1.0
  Te  Te5  1  0.00000000  0.00000000  0.61034100  1.0
  Mo  Mo6  1  0.00000000  0.00000000  0.46967600  1.0
  W  W7  1  0.00000000  0.00000000  0.09393400  1.0
  W  W8  1  0.33333300  0.66666700  0.28175100  1.0
  W  W9  1  0.33333300  0.66666700  0.65759100  1.0
  S  S10  1  0.33333300  0.66666700  0.05603100  1.0
  S  S11  1  0.33333300  0.66666700  0.13184300  1.0
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