TeMoWSeS2

High-Entropy Materials HEA

MP-ID: mp-1027106 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

TeMoWSeS2

MP-ID

mp-1027106

Elements

Sites

Density

4.9424

g/cm³

Volume

369.90

Å³

Cell a

3.3044

Cell b

3.3044

Cell c

39.1175

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 7)

2θ	d (Å)	I	hkl
2.26	39.1175	100.0	(0,0,0,1)
4.52	19.5587	5.4	(0,0,0,2)
6.78	13.0392	2.1	(0,0,0,3)
11.31	7.8235	5.9	(0,0,0,5)
36.38	2.4698	3.7	(1,0,-1,8)
43.65	2.0737	2.4	(1,0,-1,13)
55.63	1.6522	1.1	(2,-1,-1,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.51409

eV/atom

Energy/atom

-22.72020

eV/atom

Energy above Hull

0.1920

eV/atom

Uncorrected Energy

-7.0083

eV/atom

Volume/atom

30.82

Å³

c/a Ratio

11.8381

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0060

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 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

1.5607

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

12.9757

J/mol·K

Ω Parameter

3.8076

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.524%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1982

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

4.876

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9697

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgllm aaacyoih

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027106

Reference Citation

The crystal structure and related material properties of TeMoWSeS2 were obtained from the Materials Project database (MP-ID: mp-1027106, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_TeMoWSeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.30437192
_cell_length_b   3.30437192
_cell_length_c   39.11745500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999834
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeMoWSeS2
_chemical_formula_sum   'Te2 Mo2 W2 Se2 S4'
_cell_volume   369.89552372
_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  0.00000000  0.00000000  0.33011300  1.0
  Te  Te1  1  0.00000000  0.00000000  0.23172200  1.0
  Mo  Mo2  1  0.00000000  0.00000000  0.09333700  1.0
  Mo  Mo3  1  0.00000000  0.00000000  0.47087600  1.0
  W  W4  1  0.33333300  0.66666700  0.28096200  1.0
  W  W5  1  0.33333300  0.66666700  0.65778300  1.0
  Se  Se6  1  0.33333300  0.66666700  0.42787300  1.0
  Se  Se7  1  0.33333300  0.66666700  0.51378200  1.0
  S  S8  1  0.00000000  0.00000000  0.69699700  1.0
  S  S9  1  0.33333300  0.66666700  0.05432100  1.0
  S  S10  1  0.33333300  0.66666700  0.13243500  1.0
  S  S11  1  0.00000000  0.00000000  0.61854600  1.0

Get direct link