Te2MoWS2

High-Entropy Materials HEA

MP-ID: mp-1030309 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te2MoWS2

MP-ID

mp-1030309

Elements

Sites

Density

5.5512

g/cm³

Volume

358.43

Å³

Cell a

3.3570

Cell b

3.3570

Cell c

36.7247

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 16)

2θ	d (Å)	I	hkl
2.41	36.7247	100.0	(0,0,0,1)
4.81	18.3624	23.8	(0,0,0,2)
7.22	12.2416	4.5	(0,0,0,3)
12.05	7.3449	7.5	(0,0,0,5)
14.47	6.1208	1.5	(0,0,0,6)
19.34	4.5906	1.1	(0,0,0,8)
30.75	2.9073	3.9	(1,0,-1,0)
31.15	2.8715	1.0	(1,0,-1,2)
33.14	2.7032	1.1	(1,0,-1,5)
36.59	2.4562	9.0	(1,0,-1,8)
39.53	2.2795	1.4	(1,0,-1,10)
44.73	2.0260	3.4	(1,0,-1,13)
46.64	1.9476	1.0	(1,0,-1,14)
54.68	1.6785	2.3	(2,-1,-1,0)
67.60	1.3858	1.5	(2,0,-2,8)
79.08	1.2110	1.2	(2,-1,-1,21)

Get direct link

Energy Properties

Formation Energy/atom

-0.46523

eV/atom

Energy/atom

-24.52228

eV/atom

Energy above Hull

0.1303

eV/atom

Uncorrected Energy

-24.5223

eV/atom

Volume/atom

29.87

Å³

c/a Ratio

10.9396

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Te · 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

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

3.3303

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.517%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2077

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

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgqdv aaagiymr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1030309

Reference Citation

The crystal structure and related material properties of Te2MoWS2 were obtained from the Materials Project database (MP-ID: mp-1030309, 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_Te2MoWS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35703737
_cell_length_b   3.35703737
_cell_length_c   36.72469037
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000207
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2MoWS2
_chemical_formula_sum   'Te4 Mo2 W2 S4'
_cell_volume   358.42732892
_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  0.04257767  1.0
  Te  Te1  1  0.33333300  0.66666700  0.41887264  1.0
  Te  Te2  1  0.33333300  0.66666700  0.14465295  1.0
  Te  Te3  1  0.33333300  0.66666700  0.52120770  1.0
  Mo  Mo4  1  -0.00000000  0.00000000  0.09356180  1.0
  Mo  Mo5  1  0.33333300  0.66666700  0.28202108  1.0
  W  W6  1  0.00000000  0.00000000  0.47004987  1.0
  W  W7  1  0.33333300  0.66666700  0.65727237  1.0
  S  S8  1  0.00000000  0.00000000  0.32283661  1.0
  S  S9  1  -0.00000000  0.00000000  0.69823930  1.0
  S  S10  1  -0.00000000  -0.00000000  0.24119012  1.0
  S  S11  1  -0.00000000  -0.00000000  0.61626688  1.0

Get direct link