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Te2Mo(WS2)3

High-Entropy Materials HEA

MP-ID: mp-1027070 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula
Te2Mo(WS2)3
MP-ID
mp-1027070
Elements
4
Sites
12
Density
5.0242
g/cm³
Volume
361.92
ų
Cell a
3.2742
Å
Cell b
3.2742
Å
Cell c
38.9844
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
2.27 38.9844 100.0 (0,0,0,1)
4.53 19.4922 5.0 (0,0,0,2)
6.80 12.9948 1.8 (0,0,0,3)
11.35 7.7969 7.4 (0,0,0,5)
13.63 6.4974 1.6 (0,0,0,6)
31.55 2.8355 1.4 (1,0,-1,0)
36.67 2.4508 3.9 (1,0,-1,8)
43.95 2.0603 2.4 (1,0,-1,13)
56.19 1.6371 1.0 (2,-1,-1,0)
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Energy Properties

Formation Energy/atom
-0.64220
eV/atom
Energy/atom
-23.91003
eV/atom
Energy above Hull
0.0973
eV/atom
Uncorrected Energy
-7.3209
eV/atom
Volume/atom
30.16
ų
c/a Ratio
11.9067

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0013
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
1.6405
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.996%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1905
smaller = more stable mixing
VEC
5.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
8.991
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8648
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)
aaacglkh aaacxsil

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1027070
Reference Citation

The crystal structure and related material properties of Te2Mo(WS2)3 were obtained from the Materials Project database (MP-ID: mp-1027070, 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_Te2Mo(WS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27414993
_cell_length_b   3.27414993
_cell_length_c   38.98438600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999867
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2Mo(WS2)3
_chemical_formula_sum   'Te2 Mo1 W3 S6'
_cell_volume   361.92489968
_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  0.33134900  1.0
  Te  Te1  1  0.33333300  0.66666700  0.23182300  1.0
  Mo  Mo2  1  0.33333300  0.66666700  0.09272500  1.0
  W  W3  1  0.33333300  0.66666700  0.47083300  1.0
  W  W4  1  0.66666700  0.33333300  0.28161900  1.0
  W  W5  1  0.66666700  0.33333300  0.65777000  1.0
  S  S6  1  0.33333300  0.66666700  0.69736100  1.0
  S  S7  1  0.66666700  0.33333300  0.05331400  1.0
  S  S8  1  0.66666700  0.33333300  0.43122100  1.0
  S  S9  1  0.66666700  0.33333300  0.13214700  1.0
  S  S10  1  0.66666700  0.33333300  0.51042400  1.0
  S  S11  1  0.33333300  0.66666700  0.61816100  1.0
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