TeMoWSe2S

High-Entropy Materials HEA

MP-ID: mp-1027107 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

TeMoWSe2S

MP-ID

mp-1027107

Elements

Sites

Density

5.2218

g/cm³

Volume

379.93

Å³

Cell a

3.3455

Cell b

3.3455

Cell c

39.1970

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
2.25	39.1970	100.0	(0,0,0,1)
4.51	19.5985	1.1	(0,0,0,2)
11.29	7.8394	4.8	(0,0,0,5)
30.86	2.8973	1.2	(1,0,-1,0)
36.01	2.4939	3.1	(1,0,-1,8)
43.31	2.0891	2.2	(1,0,-1,13)

Get direct link

Energy Properties

Formation Energy/atom

-0.33898

eV/atom

Energy/atom

-23.59134

eV/atom

Energy above Hull

0.2972

eV/atom

Uncorrected Energy

-6.8493

eV/atom

Volume/atom

31.66

Å³

c/a Ratio

11.7164

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

Se · 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

7.7089

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.764%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1936

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.438

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9697

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgllq aaaeamjv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027107

Reference Citation

The crystal structure and related material properties of TeMoWSe2S were obtained from the Materials Project database (MP-ID: mp-1027107, 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_TeMoWSe2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34548165
_cell_length_b   3.34548165
_cell_length_c   39.19699600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999315
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeMoWSe2S
_chemical_formula_sum   'Te2 Mo2 W2 Se4 S2'
_cell_volume   379.92751886
_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  0.66666700  0.33333300  0.42104100  1.0
  Te  Te1  1  0.66666700  0.33333300  0.51828400  1.0
  Mo  Mo2  1  0.33333300  0.66666700  0.09386300  1.0
  Mo  Mo3  1  0.66666700  0.33333300  0.65830800  1.0
  W  W4  1  0.33333300  0.66666700  0.46964000  1.0
  W  W5  1  0.66666700  0.33333300  0.28111100  1.0
  Se  Se6  1  0.33333300  0.66666700  0.32380900  1.0
  Se  Se7  1  0.33333300  0.66666700  0.70076500  1.0
  Se  Se8  1  0.33333300  0.66666700  0.23841700  1.0
  Se  Se9  1  0.33333300  0.66666700  0.61580800  1.0
  S  S10  1  0.66666700  0.33333300  0.05522300  1.0
  S  S11  1  0.66666700  0.33333300  0.13247900  1.0

Get direct link