Te2Mo(WS2)3

High-Entropy Materials HEA

MP-ID: mp-1029248 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te2Mo(WS2)3

MP-ID

mp-1029248

Elements

Sites

Density

5.2525

g/cm³

Volume

346.19

Å³

Cell a

3.2752

Cell b

3.2752

Cell c

37.2662

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 21)

2θ	d (Å)	I	hkl
2.37	37.2662	100.0	(0,0,0,1)
4.74	18.6331	47.2	(0,0,0,2)
7.12	12.4221	6.6	(0,0,0,3)
11.87	7.4532	15.6	(0,0,0,5)
14.26	6.2110	3.5	(0,0,0,6)
31.54	2.8364	2.9	(1,0,-1,0)
31.54	2.8364	1.4	(1,-1,0,0)
31.92	2.8041	1.2	(1,0,-1,2)
32.38	2.7652	1.4	(1,0,-1,3)
33.81	2.6509	1.5	(1,0,-1,5)
34.77	2.5801	1.4	(1,0,-1,6)
37.11	2.4226	7.3	(1,0,-1,8)
37.11	2.4226	3.7	(1,-1,0,8)
38.66	2.3291	1.0	(0,0,0,16)
39.94	2.2570	1.5	(1,0,-1,10)
44.96	2.0162	5.1	(1,0,-1,13)
46.80	1.9410	1.1	(1,0,-1,14)
50.72	1.8000	1.0	(1,0,-1,16)
56.17	1.6376	1.8	(2,-1,-1,0)
57.63	1.5994	1.1	(2,-1,-1,5)
69.25	1.3567	1.2	(2,0,-2,8)

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Energy Properties

Formation Energy/atom

-0.64065

eV/atom

Energy/atom

-23.90849

eV/atom

Energy above Hull

0.0989

eV/atom

Uncorrected Energy

-7.3194

eV/atom

Volume/atom

28.85

Å³

c/a Ratio

11.3783

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0094

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

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)

aaacgpsn aaadaztx aaadukkh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029248

Reference Citation

The crystal structure and related material properties of Te2Mo(WS2)3 were obtained from the Materials Project database (MP-ID: mp-1029248, 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   3.27518936
_cell_length_b   3.27518936
_cell_length_c   37.26617600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998702
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2Mo(WS2)3
_chemical_formula_sum   'Te2 Mo1 W3 S6'
_cell_volume   346.19305194
_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  0.70970700  1.0
  Te  Te1  1  0.33333300  0.66666700  0.60554100  1.0
  Mo  Mo2  1  0.66666700  0.33333300  0.28179800  1.0
  W  W3  1  0.33333300  0.66666700  0.09390400  1.0
  W  W4  1  0.33333300  0.66666700  0.46957100  1.0
  W  W5  1  0.66666700  0.33333300  0.65762400  1.0
  S  S6  1  0.33333300  0.66666700  0.32309300  1.0
  S  S7  1  0.66666700  0.33333300  0.05245000  1.0
  S  S8  1  0.66666700  0.33333300  0.42813700  1.0
  S  S9  1  0.66666700  0.33333300  0.13537400  1.0
  S  S10  1  0.66666700  0.33333300  0.51103400  1.0
  S  S11  1  0.33333300  0.66666700  0.24051400  1.0

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