TeMoWS3

High-Entropy Materials HEA

MP-ID: mp-1030352 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

TeMoWS3

MP-ID

mp-1030352

Elements

Sites

Density

4.8516

g/cm³

Volume

344.71

Å³

Cell a

3.2720

Cell b

3.2720

Cell c

37.1797

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 23)

2θ	d (Å)	I	hkl
2.38	37.1797	100.0	(0,0,0,1)
4.75	18.5899	41.2	(0,0,0,2)
7.13	12.3932	6.1	(0,0,0,3)
11.90	7.4360	15.6	(0,0,0,5)
14.29	6.1966	4.2	(0,0,0,6)
19.10	4.6475	2.0	(0,0,0,8)
31.57	2.8336	3.5	(1,0,-1,0)
31.57	2.8336	1.7	(1,-1,0,0)
31.95	2.8013	2.1	(1,0,-1,2)
32.41	2.7623	1.9	(1,0,-1,3)
33.85	2.6479	2.4	(1,0,-1,5)
34.81	2.5770	1.8	(1,0,-1,6)
37.16	2.4194	7.8	(1,0,-1,8)
37.16	2.4194	3.9	(1,-1,0,8)
40.01	2.2537	2.0	(1,0,-1,10)
45.04	2.0129	3.6	(1,0,-1,13)
45.04	2.0129	1.8	(1,-1,0,13)
46.89	1.9377	1.8	(1,0,-1,14)
50.81	1.7968	1.3	(1,0,-1,16)
56.23	1.6360	1.9	(2,-1,-1,0)
57.70	1.5978	1.1	(2,-1,-1,5)
61.79	1.5015	1.1	(1,0,-1,21)
69.34	1.3552	1.2	(2,0,-2,8)

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Energy Properties

Formation Energy/atom

-0.70043

eV/atom

Energy/atom

-21.86028

eV/atom

Energy above Hull

0.0597

eV/atom

Uncorrected Energy

-7.1944

eV/atom

Volume/atom

28.73

Å³

c/a Ratio

11.3631

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

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

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

1.9959

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.996%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2025

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

7.314

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacgqfz aaadajes aaadujop

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1030352

Reference Citation

The crystal structure and related material properties of TeMoWS3 were obtained from the Materials Project database (MP-ID: mp-1030352, 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_TeMoWS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27198154
_cell_length_b   3.27198154
_cell_length_c   37.17972500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999067
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeMoWS3
_chemical_formula_sum   'Te2 Mo2 W2 S6'
_cell_volume   344.71369281
_cell_formula_units_Z   2
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  0.04198500  1.0
  Te  Te1  1  0.33333300  0.66666700  0.14570400  1.0
  Mo  Mo2  1  0.00000000  0.00000000  0.09384600  1.0
  Mo  Mo3  1  0.00000000  0.00000000  0.46965400  1.0
  W  W4  1  0.33333300  0.66666700  0.28185100  1.0
  W  W5  1  0.33333300  0.66666700  0.65756400  1.0
  S  S6  1  0.00000000  0.00000000  0.32339600  1.0
  S  S7  1  0.00000000  0.00000000  0.69912900  1.0
  S  S8  1  0.33333300  0.66666700  0.42828800  1.0
  S  S9  1  0.33333300  0.66666700  0.51105000  1.0
  S  S10  1  0.00000000  0.00000000  0.24030100  1.0
  S  S11  1  0.00000000  0.00000000  0.61597800  1.0

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