Te2MoW3(SeS2)2

High-Entropy Materials HEA

MP-ID: mp-1028535 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te2MoW3(SeS2)2

MP-ID

mp-1028535

Elements

Sites

Density

5.0888

g/cm³

Volume

387.93

Å³

Cell a

3.3073

Cell b

3.3073

Cell c

40.9531

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 13)

2θ	d (Å)	I	hkl
2.16	40.9531	100.0	(0,0,0,1)
4.32	20.4765	15.0	(0,0,0,2)
6.47	13.6510	3.3	(0,0,0,3)
10.80	8.1906	11.9	(0,0,0,5)
12.97	6.8255	2.0	(0,0,0,6)
15.14	5.8504	1.0	(0,0,0,7)
31.23	2.8642	1.5	(1,0,-1,0)
31.31	2.8572	1.1	(1,0,-1,1)
33.13	2.7036	1.4	(1,0,-1,5)
35.93	2.4995	5.5	(1,0,-1,8)
42.66	2.1192	4.4	(1,0,-1,13)
55.58	1.6536	1.6	(2,-1,-1,0)
56.80	1.6209	1.1	(2,-1,-1,5)

Get direct link

Energy Properties

Formation Energy/atom

-0.51292

eV/atom

Energy/atom

-24.82701

eV/atom

Energy above Hull

0.1566

eV/atom

Uncorrected Energy

-7.1926

eV/atom

Volume/atom

32.33

Å³

c/a Ratio

12.3827

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

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

1.5171

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

12.6132

J/mol·K

Ω Parameter

3.1510

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.524%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1863

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

0.9426

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgnot aaaczxnc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028535

Reference Citation

The crystal structure and related material properties of Te2MoW3(SeS2)2 were obtained from the Materials Project database (MP-ID: mp-1028535, 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_Te2MoW3(SeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.30727014
_cell_length_b   3.30727014
_cell_length_c   40.95305700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000282
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2MoW3(SeS2)2
_chemical_formula_sum   'Te2 Mo1 W3 Se2 S4'
_cell_volume   387.93260709
_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  0.33333300  0.66666700  0.42144200  1.0
  Te  Te1  1  0.33333300  0.66666700  0.51484800  1.0
  Mo  Mo2  1  0.00000000  0.00000000  0.46814400  1.0
  W  W3  1  0.00000000  0.00000000  0.09396800  1.0
  W  W4  1  0.33333300  0.66666700  0.28054600  1.0
  W  W5  1  0.33333300  0.66666700  0.66023000  1.0
  Se  Se6  1  0.00000000  0.00000000  0.70148600  1.0
  Se  Se7  1  0.00000000  0.00000000  0.61897500  1.0
  S  S8  1  0.00000000  0.00000000  0.31802900  1.0
  S  S9  1  0.33333300  0.66666700  0.05652500  1.0
  S  S10  1  0.33333300  0.66666700  0.13144100  1.0
  S  S11  1  0.00000000  0.00000000  0.24311400  1.0

Get direct link