Te4Mo3WS4

High-Entropy Materials HEA

MP-ID: mp-1027355 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te4Mo3WS4

MP-ID

mp-1027355

Elements

Sites

Density

4.6799

g/cm³

Volume

393.97

Å³

Cell a

3.3580

Cell b

3.3580

Cell c

40.3438

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 6)

2θ	d (Å)	I	hkl
2.19	40.3438	100.0	(0,0,0,1)
4.38	20.1719	2.8	(0,0,0,2)
10.97	8.0688	4.6	(0,0,0,5)
35.64	2.5192	3.3	(1,0,-1,8)
42.61	2.1220	2.3	(1,0,-1,13)
54.67	1.6790	1.0	(2,-1,-1,0)

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Energy Properties

Formation Energy/atom

-0.53706

eV/atom

Energy/atom

-22.48612

eV/atom

Energy above Hull

0.0791

eV/atom

Uncorrected Energy

-6.6977

eV/atom

Volume/atom

32.83

Å³

c/a Ratio

12.0143

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

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 · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

3.9900

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.517%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2113

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.758

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacglve aaacxije

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027355

Reference Citation

The crystal structure and related material properties of Te4Mo3WS4 were obtained from the Materials Project database (MP-ID: mp-1027355, 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_Te4Mo3WS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35798224
_cell_length_b   3.35798224
_cell_length_c   40.34375500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000482
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te4Mo3WS4
_chemical_formula_sum   'Te4 Mo3 W1 S4'
_cell_volume   393.97051423
_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  0.32687300  1.0
  Te  Te1  1  0.33333300  0.66666700  0.42450000  1.0
  Te  Te2  1  0.33333300  0.66666700  0.51815900  1.0
  Te  Te3  1  0.00000000  0.00000000  0.23315000  1.0
  Mo  Mo4  1  0.00000000  0.00000000  0.09373100  1.0
  Mo  Mo5  1  0.00000000  0.00000000  0.47134800  1.0
  Mo  Mo6  1  0.33333300  0.66666700  0.28001700  1.0
  W  W7  1  0.33333300  0.66666700  0.65782600  1.0
  S  S8  1  0.00000000  0.00000000  0.69546100  1.0
  S  S9  1  0.33333300  0.66666700  0.05622600  1.0
  S  S10  1  0.33333300  0.66666700  0.13129200  1.0
  S  S11  1  0.00000000  0.00000000  0.62016600  1.0

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