Te4Mo(WS)2

High-Entropy Materials HEA

MP-ID: mp-1026352 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Te4Mo(WS)2

MP-ID

mp-1026352

Elements

Sites

Density

5.3561

g/cm³

Volume

321.86

Å³

Cell a

3.4258

Cell b

3.4258

Cell c

31.6675

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 24)

2θ	d (Å)	I	hkl
2.79	31.6675	100.0	(0,0,0,1)
5.58	15.8338	98.4	(0,0,0,2)
11.18	7.9169	18.8	(0,0,0,4)
13.98	6.3335	2.5	(0,0,0,5)
30.12	2.9668	2.2	(1,-1,0,0)
30.12	2.9668	4.5	(1,0,-1,0)
30.66	2.9161	1.2	(1,-1,0,2)
30.66	2.9161	2.3	(1,0,-1,2)
32.22	2.7781	3.6	(1,0,-1,4)
33.35	2.6867	1.4	(1,0,-1,5)
34.69	2.5862	3.1	(1,-1,0,6)
34.69	2.5862	6.2	(1,0,-1,6)
36.21	2.4809	3.6	(1,-1,0,7)
36.21	2.4809	7.3	(1,0,-1,7)
37.90	2.3740	2.4	(1,0,-1,8)
39.74	2.2682	1.9	(1,-1,0,9)
39.74	2.2682	3.8	(1,0,-1,9)
41.72	2.1651	1.0	(1,-1,0,10)
41.72	2.1651	2.1	(1,0,-1,10)
42.84	2.1112	1.2	(0,0,0,15)
43.82	2.0661	2.7	(1,-1,0,11)
43.82	2.0661	5.3	(1,0,-1,11)
48.89	1.8628	1.7	(0,0,0,17)
53.25	1.7201	1.1	(1,0,-1,15)

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Energy Properties

Formation Energy/atom

-0.30689

eV/atom

Energy/atom

-27.70073

eV/atom

Energy above Hull

0.1289

eV/atom

Uncorrected Energy

-6.6719

eV/atom

Volume/atom

35.76

Å³

c/a Ratio

9.2439

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0293

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000090

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

4.3789

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

3.747

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacgkib aaadegug aaaduyov

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026352

Reference Citation

The crystal structure and related material properties of Te4Mo(WS)2 were obtained from the Materials Project database (MP-ID: mp-1026352, 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_Te4Mo(WS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42576877
_cell_length_b   3.42576877
_cell_length_c   31.66750200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001479
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te4Mo(WS)2
_chemical_formula_sum   'Te4 Mo1 W2 S2'
_cell_volume   321.85515133
_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  0.70969400  1.0
  Te  Te1  1  0.66666700  0.33333300  0.17228700  1.0
  Te  Te2  1  0.66666700  0.33333300  0.82771300  1.0
  Te  Te3  1  0.66666700  0.33333300  0.29030600  1.0
  Mo  Mo4  1  0.66666700  0.33333300  0.00000000  1.0
  W  W5  1  0.33333300  0.66666700  0.76866600  1.0
  W  W6  1  0.33333300  0.66666700  0.23133400  1.0
  S  S7  1  0.33333300  0.66666700  0.04728700  1.0
  S  S8  1  0.33333300  0.66666700  0.95271300  1.0

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