Te2Mo3W(Se2S)2

High-Entropy Materials HEA

MP-ID: mp-1026989 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te2Mo3W(Se2S)2

MP-ID

mp-1026989

Elements

Sites

Density

4.9872

g/cm³

Volume

368.53

Å³

Cell a

3.3462

Cell b

3.3462

Cell c

38.0056

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 15)

2θ	d (Å)	I	hkl
2.32	38.0056	100.0	(0,0,0,1)
4.65	19.0028	46.8	(0,0,0,2)
6.98	12.6685	6.4	(0,0,0,3)
11.64	7.6011	10.6	(0,0,0,5)
13.98	6.3343	1.6	(0,0,0,6)
30.86	2.8979	3.9	(1,0,-1,0)
33.08	2.7078	1.1	(1,0,-1,5)
36.31	2.4739	6.3	(1,0,-1,8)
36.31	2.4739	3.2	(1,-1,0,8)
39.09	2.3044	1.4	(1,0,-1,10)
44.00	2.0581	3.6	(1,0,-1,13)
44.00	2.0581	1.8	(1,-1,0,13)
45.80	1.9812	1.1	(1,0,-1,14)
54.87	1.6731	1.9	(2,-1,-1,0)
67.59	1.3859	1.0	(2,0,-2,8)

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Energy Properties

Formation Energy/atom

-0.39202

eV/atom

Energy/atom

-21.53640

eV/atom

Energy above Hull

0.2807

eV/atom

Uncorrected Energy

-6.7017

eV/atom

Volume/atom

30.71

Å³

c/a Ratio

11.3579

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0032

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

1.5171

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

12.6132

J/mol·K

Ω Parameter

9.2759

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.764%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2033

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.879

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9426

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacglhj aaaearew

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026989

Reference Citation

The crystal structure and related material properties of Te2Mo3W(Se2S)2 were obtained from the Materials Project database (MP-ID: mp-1026989, 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_Te2Mo3W(Se2S)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34618506
_cell_length_b   3.34618506
_cell_length_c   38.00556600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998148
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2Mo3W(Se2S)2
_chemical_formula_sum   'Te2 Mo3 W1 Se4 S2'
_cell_volume   368.53422827
_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  0.70768800  1.0
  Te  Te1  1  0.33333300  0.66666700  0.60741400  1.0
  Mo  Mo2  1  0.33333300  0.66666700  0.09392700  1.0
  Mo  Mo3  1  0.33333300  0.66666700  0.46963000  1.0
  Mo  Mo4  1  0.66666700  0.33333300  0.28181500  1.0
  W  W5  1  0.66666700  0.33333300  0.65757400  1.0
  Se  Se6  1  0.66666700  0.33333300  0.05015200  1.0
  Se  Se7  1  0.66666700  0.33333300  0.42585000  1.0
  Se  Se8  1  0.66666700  0.33333300  0.13769700  1.0
  Se  Se9  1  0.66666700  0.33333300  0.51341100  1.0
  S  S10  1  0.33333300  0.66666700  0.32173800  1.0
  S  S11  1  0.33333300  0.66666700  0.24185100  1.0

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