Te4Mo2WS2

High-Entropy Materials HEA

MP-ID: mp-1025654 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Te4Mo2WS2

MP-ID

mp-1025654

Elements

Sites

Density

4.9209

g/cm³

Volume

320.66

Å³

Cell a

3.4228

Cell b

3.4228

Cell c

31.6052

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

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 19)

2θ	d (Å)	I	hkl
2.80	31.6052	100.0	(0,0,0,1)
5.59	15.8026	22.4	(0,0,0,2)
11.20	7.9013	9.7	(0,0,0,4)
14.01	6.3210	1.6	(0,0,0,5)
16.83	5.2675	1.3	(0,0,0,6)
19.66	4.5150	1.5	(0,0,0,7)
30.15	2.9642	1.9	(1,-1,0,0)
30.15	2.9642	3.7	(1,0,-1,0)
30.28	2.9512	1.3	(1,0,-1,1)
32.26	2.7753	1.2	(1,0,-1,4)
34.73	2.5833	5.7	(1,0,-1,6)
36.25	2.4779	7.0	(1,0,-1,7)
39.80	2.2651	1.5	(1,0,-1,9)
41.78	2.1621	2.4	(1,0,-1,10)
43.88	2.0631	4.5	(1,0,-1,11)
53.55	1.7114	2.7	(2,-1,-1,0)
54.89	1.6726	1.0	(2,-1,-1,4)
58.61	1.5750	1.5	(1,0,-1,17)
75.51	1.2591	1.0	(2,-1,-1,17)

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Energy Properties

Formation Energy/atom

-0.42512

eV/atom

Energy/atom

-25.00831

eV/atom

Energy above Hull

0.0743

eV/atom

Uncorrected Energy

-6.5483

eV/atom

Volume/atom

35.63

Å³

c/a Ratio

9.2338

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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 · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5840

J/mol·K

Ω Parameter

5.6179

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.572%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1932

smaller = more stable mixing

VEC

5.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.754

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacgkbe aaaduveg aaadyvoe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025654

Reference Citation

The crystal structure and related material properties of Te4Mo2WS2 were obtained from the Materials Project database (MP-ID: mp-1025654, 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_Te4Mo2WS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42275631
_cell_length_b   3.42275631
_cell_length_c   31.60515900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000591
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te4Mo2WS2
_chemical_formula_sum   'Te4 Mo2 W1 S2'
_cell_volume   320.65686617
_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  0.66666700  0.33333300  0.70984100  1.0
  Te  Te1  1  0.66666700  0.33333300  0.17247400  1.0
  Te  Te2  1  0.66666700  0.33333300  0.82752600  1.0
  Te  Te3  1  0.66666700  0.33333300  0.29015900  1.0
  Mo  Mo4  1  0.33333300  0.66666700  0.76868300  1.0
  Mo  Mo5  1  0.33333300  0.66666700  0.23131700  1.0
  W  W6  1  0.66666700  0.33333300  0.00000000  1.0
  S  S7  1  0.33333300  0.66666700  0.04750900  1.0
  S  S8  1  0.33333300  0.66666700  0.95249100  1.0

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