Te4MoW3S4

High-Entropy Materials HEA

MP-ID: mp-1029139 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te4MoW3S4

MP-ID

mp-1029139

Elements

Sites

Density

5.7048

g/cm³

Volume

374.36

Å³

Cell a

3.3572

Cell b

3.3572

Cell c

38.3528

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 24)

2θ	d (Å)	I	hkl
2.30	38.3528	100.0	(0,0,0,1)
4.61	19.1764	62.7	(0,0,0,2)
6.91	12.7843	8.0	(0,0,0,3)
11.54	7.6706	19.4	(0,0,0,5)
13.85	6.3921	5.0	(0,0,0,6)
20.85	4.2614	1.4	(0,0,0,9)
30.75	2.9075	5.8	(1,0,-1,0)
30.84	2.8991	2.7	(1,0,-1,1)
31.11	2.8746	2.1	(1,0,-1,2)
31.56	2.8351	1.1	(1,0,-1,3)
32.95	2.7187	2.7	(1,0,-1,5)
33.87	2.6466	2.0	(1,0,-1,6)
34.94	2.5683	1.1	(1,0,-1,7)
36.13	2.4860	16.5	(1,0,-1,8)
37.45	2.4017	1.1	(1,0,-1,9)
37.52	2.3971	1.3	(0,0,0,16)
38.87	2.3170	1.1	(1,-1,0,10)
38.87	2.3170	2.2	(1,0,-1,10)
40.39	2.2330	1.3	(1,0,-1,11)
43.71	2.0708	7.9	(1,0,-1,13)
45.49	1.9939	1.7	(1,0,-1,14)
49.94	1.8263	1.4	(0,0,0,21)
54.68	1.6786	3.0	(2,-1,-1,0)
54.68	1.6786	1.5	(1,1,-2,0)

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Energy Properties

Formation Energy/atom

-0.45918

eV/atom

Energy/atom

-26.62421

eV/atom

Energy above Hull

0.0886

eV/atom

Uncorrected Energy

-6.9860

eV/atom

Volume/atom

31.20

Å³

c/a Ratio

11.4239

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

2.7391

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.517%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2027

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

5.994

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgomt aaaeaqva

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029139

Reference Citation

The crystal structure and related material properties of Te4MoW3S4 were obtained from the Materials Project database (MP-ID: mp-1029139, 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_Te4MoW3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35724435
_cell_length_b   3.35724435
_cell_length_c   38.35284200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000699
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te4MoW3S4
_chemical_formula_sum   'Te4 Mo1 W3 S4'
_cell_volume   374.36398090
_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  0.70714800  1.0
  Te  Te1  1  0.33333300  0.66666700  0.04460500  1.0
  Te  Te2  1  0.33333300  0.66666700  0.14323300  1.0
  Te  Te3  1  0.00000000  0.00000000  0.60793700  1.0
  Mo  Mo4  1  0.00000000  0.00000000  0.09390600  1.0
  W  W5  1  0.00000000  0.00000000  0.46964200  1.0
  W  W6  1  0.33333300  0.66666700  0.28181500  1.0
  W  W7  1  0.33333300  0.66666700  0.65754800  1.0
  S  S8  1  0.00000000  0.00000000  0.32141200  1.0
  S  S9  1  0.33333300  0.66666700  0.43005400  1.0
  S  S10  1  0.33333300  0.66666700  0.50924300  1.0
  S  S11  1  0.00000000  0.00000000  0.24220600  1.0

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