TeMoWSeS2

High-Entropy Materials HEA

MP-ID: mp-1027023 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

TeMoWSeS2

MP-ID

mp-1027023

Elements

Sites

Density

5.1255

g/cm³

Volume

356.68

Å³

Cell a

3.3090

Cell b

3.3090

Cell c

37.6148

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 20)

2θ	d (Å)	I	hkl
2.35	37.6148	100.0	(0,0,0,1)
4.70	18.8074	47.8	(0,0,0,2)
7.05	12.5383	6.1	(0,0,0,3)
11.76	7.5230	13.6	(0,0,0,5)
14.13	6.2691	3.0	(0,0,0,6)
31.21	2.8657	2.6	(1,0,-1,0)
31.21	2.8657	1.3	(1,-1,0,0)
32.04	2.7936	1.1	(1,0,-1,3)
33.46	2.6780	1.8	(1,0,-1,5)
34.41	2.6063	1.5	(1,0,-1,6)
35.50	2.5286	1.1	(1,0,-1,7)
36.73	2.4470	10.6	(1,0,-1,8)
38.07	2.3635	1.0	(1,0,-1,9)
39.53	2.2795	2.3	(1,0,-1,10)
44.50	2.0361	3.6	(1,0,-1,13)
44.50	2.0361	1.8	(1,-1,0,13)
46.32	1.9600	1.7	(1,0,-1,14)
55.54	1.6545	1.9	(2,-1,-1,0)
68.45	1.3706	1.1	(2,0,-2,8)
78.74	1.2154	1.5	(2,-1,-1,21)

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Energy Properties

Formation Energy/atom

-0.51319

eV/atom

Energy/atom

-22.71930

eV/atom

Energy above Hull

0.1929

eV/atom

Uncorrected Energy

-7.0074

eV/atom

Volume/atom

29.72

Å³

c/a Ratio

11.3675

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

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 · 0.333

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 (3)

aaacglhw aaadacrc aaadujom

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027023

Reference Citation

The crystal structure and related material properties of TeMoWSeS2 were obtained from the Materials Project database (MP-ID: mp-1027023, 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_TeMoWSeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.30898742
_cell_length_b   3.30898742
_cell_length_c   37.61481900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998842
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeMoWSeS2
_chemical_formula_sum   'Te2 Mo2 W2 Se2 S4'
_cell_volume   356.68093062
_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  0.70868100  1.0
  Te  Te1  1  0.33333300  0.66666700  0.60641300  1.0
  Mo  Mo2  1  0.33333300  0.66666700  0.09391700  1.0
  Mo  Mo3  1  0.66666700  0.33333300  0.28179600  1.0
  W  W4  1  0.33333300  0.66666700  0.46963000  1.0
  W  W5  1  0.66666700  0.33333300  0.65758100  1.0
  Se  Se6  1  0.66666700  0.33333300  0.04931600  1.0
  Se  Se7  1  0.66666700  0.33333300  0.13854900  1.0
  S  S8  1  0.33333300  0.66666700  0.32241900  1.0
  S  S9  1  0.66666700  0.33333300  0.42888300  1.0
  S  S10  1  0.66666700  0.33333300  0.51038900  1.0
  S  S11  1  0.33333300  0.66666700  0.24117400  1.0

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