Te6MoW3S2

High-Entropy Materials HEA

MP-ID: mp-1029327 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te6MoW3S2

MP-ID

mp-1029327

Elements

Sites

Density

6.0328

g/cm³

Volume

406.60

Å³

Cell a

3.4539

Cell b

3.4539

Cell c

39.3566

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 15)

2θ	d (Å)	I	hkl
2.24	39.3566	100.0	(0,0,0,1)
4.49	19.6783	21.7	(0,0,0,2)
6.74	13.1189	2.9	(0,0,0,3)
11.24	7.8713	8.7	(0,0,0,5)
13.50	6.5594	1.7	(0,0,0,6)
29.87	2.9912	3.4	(1,0,-1,0)
29.96	2.9826	1.2	(1,0,-1,1)
32.01	2.7961	1.2	(1,0,-1,5)
35.11	2.5558	8.4	(1,0,-1,8)
37.78	2.3814	1.1	(1,0,-1,10)
42.48	2.1278	4.7	(1,0,-1,13)
44.21	2.0485	1.5	(1,0,-1,14)
53.03	1.7270	1.7	(2,-1,-1,0)
54.39	1.6868	1.0	(2,-1,-1,5)
74.75	1.2700	1.4	(2,-1,-1,21)

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Energy Properties

Formation Energy/atom

-0.27949

eV/atom

Energy/atom

-29.34173

eV/atom

Energy above Hull

0.0765

eV/atom

Uncorrected Energy

-6.6543

eV/atom

Volume/atom

33.88

Å³

c/a Ratio

11.3948

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

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 · 0.500

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

5.2920

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.223%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1819

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.997

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgput aaadacrl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029327

Reference Citation

The crystal structure and related material properties of Te6MoW3S2 were obtained from the Materials Project database (MP-ID: mp-1029327, 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_Te6MoW3S2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45389764
_cell_length_b   3.45389764
_cell_length_c   39.35658400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999320
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te6MoW3S2
_chemical_formula_sum   'Te6 Mo1 W3 S2'
_cell_volume   406.59963483
_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  0.00000000  0.00000000  0.70483200  1.0
  Te  Te1  1  0.33333300  0.66666700  0.04693900  1.0
  Te  Te2  1  0.33333300  0.66666700  0.42235600  1.0
  Te  Te3  1  0.33333300  0.66666700  0.14092700  1.0
  Te  Te4  1  0.33333300  0.66666700  0.51685300  1.0
  Te  Te5  1  0.00000000  0.00000000  0.61032100  1.0
  Mo  Mo6  1  0.00000000  0.00000000  0.09392700  1.0
  W  W7  1  0.00000000  0.00000000  0.46960700  1.0
  W  W8  1  0.33333300  0.66666700  0.28180100  1.0
  W  W9  1  0.33333300  0.66666700  0.65759500  1.0
  S  S10  1  0.00000000  0.00000000  0.31964400  1.0
  S  S11  1  0.00000000  0.00000000  0.24394600  1.0

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