Te2Mo(WS2)3

High-Entropy Materials HEA

MP-ID: mp-1029076 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te2Mo(WS2)3

MP-ID

mp-1029076

Elements

Sites

Density

5.2614

g/cm³

Volume

345.60

Å³

Cell a

3.2732

Cell b

3.2732

Cell c

37.2478

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

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 13)

2θ	d (Å)	I	hkl
2.37	37.2478	100.0	(0,0,0,1)
4.74	18.6239	14.1	(0,0,0,2)
7.12	12.4159	3.4	(0,0,0,3)
11.88	7.4496	8.1	(0,0,0,5)
14.27	6.2080	1.3	(0,0,0,6)
31.56	2.8347	2.0	(1,0,-1,0)
31.66	2.8265	1.1	(1,0,-1,1)
32.40	2.7636	1.1	(1,0,-1,3)
33.83	2.6494	1.2	(1,0,-1,5)
37.13	2.4212	5.7	(1,0,-1,8)
38.49	2.3387	1.1	(1,0,-1,9)
44.99	2.0151	2.7	(1,0,-1,13)
56.20	1.6366	1.5	(2,-1,-1,0)

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Energy Properties

Formation Energy/atom

-0.64051

eV/atom

Energy/atom

-23.90834

eV/atom

Energy above Hull

0.0990

eV/atom

Uncorrected Energy

-7.3192

eV/atom

Volume/atom

28.80

Å³

c/a Ratio

11.3796

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

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

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacgojl aaadukpa aaaeavol

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029076

Reference Citation

The crystal structure and related material properties of Te2Mo(WS2)3 were obtained from the Materials Project database (MP-ID: mp-1029076, 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_Te2Mo(WS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27321359
_cell_length_b   3.27321359
_cell_length_c   37.24775800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999167
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2Mo(WS2)3
_chemical_formula_sum   'Te2 Mo1 W3 S6'
_cell_volume   345.60458533
_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  0.41755400  1.0
  Te  Te1  1  0.66666700  0.33333300  0.52172800  1.0
  Mo  Mo2  1  0.66666700  0.33333300  0.28175300  1.0
  W  W3  1  0.33333300  0.66666700  0.09392500  1.0
  W  W4  1  0.33333300  0.66666700  0.46964700  1.0
  W  W5  1  0.66666700  0.33333300  0.65760400  1.0
  S  S6  1  0.33333300  0.66666700  0.32307100  1.0
  S  S7  1  0.33333300  0.66666700  0.69906100  1.0
  S  S8  1  0.66666700  0.33333300  0.05242900  1.0
  S  S9  1  0.66666700  0.33333300  0.13541900  1.0
  S  S10  1  0.33333300  0.66666700  0.24046400  1.0
  S  S11  1  0.33333300  0.66666700  0.61609400  1.0

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