Te2Mo3WS6

High-Entropy Materials HEA

MP-ID: mp-1027780 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te2Mo3WS6

MP-ID

mp-1027780

Elements

Sites

Density

4.5057

g/cm³

Volume

338.78

Å³

Cell a

3.2776

Cell b

3.2776

Cell c

36.4147

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 16)

2θ	d (Å)	I	hkl
2.43	36.4147	100.0	(0,0,0,1)
4.85	18.2073	42.0	(0,0,0,2)
7.28	12.1382	7.4	(0,0,0,3)
12.15	7.2829	9.2	(0,0,0,5)
14.60	6.0691	1.7	(0,0,0,6)
31.52	2.8385	2.0	(1,0,-1,0)
31.52	2.8385	1.0	(1,-1,0,0)
31.91	2.8046	1.2	(1,0,-1,2)
32.39	2.7639	1.0	(1,0,-1,3)
33.89	2.6447	1.1	(1,0,-1,5)
34.90	2.5712	1.1	(1,0,-1,6)
37.34	2.4086	8.3	(1,0,-1,8)
38.75	2.3237	1.0	(1,0,-1,9)
40.29	2.2387	1.9	(1,0,-1,10)
45.49	1.9938	3.4	(1,0,-1,13)
56.12	1.6388	1.4	(2,-1,-1,0)

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Energy Properties

Formation Energy/atom

-0.68247

eV/atom

Energy/atom

-19.73433

eV/atom

Energy above Hull

0.0983

eV/atom

Uncorrected Energy

-6.9916

eV/atom

Volume/atom

28.23

Å³

c/a Ratio

11.1102

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

2.3811

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.996%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2126

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

5.637

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacgmlu aaadukyo aaaeawyb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027780

Reference Citation

The crystal structure and related material properties of Te2Mo3WS6 were obtained from the Materials Project database (MP-ID: mp-1027780, 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_Te2Mo3WS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27759565
_cell_length_b   3.27759565
_cell_length_c   36.41468300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999302
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2Mo3WS6
_chemical_formula_sum   'Te2 Mo3 W1 S6'
_cell_volume   338.78014230
_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  0.71079300  1.0
  Te  Te1  1  0.33333300  0.66666700  0.60441000  1.0
  Mo  Mo2  1  0.33333300  0.66666700  0.09393800  1.0
  Mo  Mo3  1  0.33333300  0.66666700  0.46957000  1.0
  Mo  Mo4  1  0.66666700  0.33333300  0.28182200  1.0
  W  W5  1  0.66666700  0.33333300  0.65763000  1.0
  S  S6  1  0.33333300  0.66666700  0.32399200  1.0
  S  S7  1  0.66666700  0.33333300  0.05170000  1.0
  S  S8  1  0.66666700  0.33333300  0.42742800  1.0
  S  S9  1  0.66666700  0.33333300  0.13614900  1.0
  S  S10  1  0.66666700  0.33333300  0.51174800  1.0
  S  S11  1  0.33333300  0.66666700  0.23956600  1.0

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