Te2MoWS2

High-Entropy Materials HEA

MP-ID: mp-1027110 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Te2MoWS2

MP-ID

mp-1027110

Elements

Sites

Density

5.0634

g/cm³

Volume

392.96

Å³

Cell a

3.3646

Cell b

3.3646

Cell c

40.0822

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 4)

2θ	d (Å)	I	hkl
2.20	40.0822	100.0	(0,0,0,1)
11.04	8.0164	3.7	(0,0,0,5)
35.64	2.5188	2.5	(1,0,-1,8)
42.70	2.1177	1.7	(1,0,-1,13)

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Energy Properties

Formation Energy/atom

-0.44231

eV/atom

Energy/atom

-24.49936

eV/atom

Energy above Hull

0.1532

eV/atom

Uncorrected Energy

-6.7877

eV/atom

Volume/atom

32.75

Å³

c/a Ratio

11.9130

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

3.3303

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.517%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2077

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

4.876

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeaquf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027110

Reference Citation

The crystal structure and related material properties of Te2MoWS2 were obtained from the Materials Project database (MP-ID: mp-1027110, 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…

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Raw CIF Data

# generated using pymatgen
data_Te2MoWS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36458021
_cell_length_b   3.36458021
_cell_length_c   40.08220300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000421
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2MoWS2
_chemical_formula_sum   'Te4 Mo2 W2 S4'
_cell_volume   392.95604111
_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  0.33333300  0.66666700  0.95165900  1.0
  Te  Te1  1  0.66666700  0.33333300  0.04834100  1.0
  Te  Te2  1  0.66666700  0.33333300  0.14301500  1.0
  Te  Te3  1  0.33333300  0.66666700  0.85698500  1.0
  Mo  Mo4  1  0.33333300  0.66666700  0.71808300  1.0
  Mo  Mo5  1  0.66666700  0.33333300  0.28191700  1.0
  W  W6  1  0.33333300  0.66666700  0.09567100  1.0
  W  W7  1  0.66666700  0.33333300  0.90432900  1.0
  S  S8  1  0.33333300  0.66666700  0.31960600  1.0
  S  S9  1  0.66666700  0.33333300  0.68039400  1.0
  S  S10  1  0.66666700  0.33333300  0.75585100  1.0
  S  S11  1  0.33333300  0.66666700  0.24414900  1.0

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