Te4MoW3(SeS)2

High-Entropy Materials HEA

MP-ID: mp-1029306 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te4MoW3(SeS)2

MP-ID

mp-1029306

Elements

Sites

Density

5.9201

g/cm³

Volume

387.05

Å³

Cell a

3.3963

Cell b

3.3963

Cell c

38.7461

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 23)

2θ	d (Å)	I	hkl
2.28	38.7461	100.0	(0,0,0,1)
4.56	19.3730	39.8	(0,0,0,2)
6.84	12.9154	6.1	(0,0,0,3)
11.42	7.7492	14.3	(0,0,0,5)
13.71	6.4577	3.3	(0,0,0,6)
30.39	2.9413	1.5	(1,-1,0,0)
30.39	2.9413	3.0	(1,0,-1,0)
30.48	2.9329	1.7	(1,0,-1,1)
30.75	2.9080	1.2	(1,0,-1,2)
32.56	2.7499	1.9	(1,0,-1,5)
33.48	2.6767	1.3	(1,0,-1,6)
35.71	2.5140	12.2	(1,0,-1,8)
38.42	2.3427	2.1	(1,0,-1,10)
43.21	2.0935	2.2	(1,-1,0,13)
43.21	2.0935	4.5	(1,0,-1,13)
44.97	2.0156	1.5	(1,0,-1,14)
49.40	1.8451	1.2	(0,0,0,21)
54.00	1.6982	2.4	(2,-1,-1,0)
54.00	1.6982	1.2	(1,1,-2,0)
55.39	1.6588	1.1	(2,-1,-1,5)
59.11	1.5630	1.1	(1,0,-1,21)
66.44	1.4072	1.3	(2,0,-2,8)
76.19	1.2495	1.3	(2,-1,-1,21)

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Energy Properties

Formation Energy/atom

-0.30876

eV/atom

Energy/atom

-27.52005

eV/atom

Energy above Hull

0.1690

eV/atom

Uncorrected Energy

-6.8365

eV/atom

Volume/atom

32.25

Å³

c/a Ratio

11.4083

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

1.5171

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

12.6132

J/mol·K

Ω Parameter

6.5365

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.439%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1968

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.997

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9426

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgpuo aaaeattv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029306

Reference Citation

The crystal structure and related material properties of Te4MoW3(SeS)2 were obtained from the Materials Project database (MP-ID: mp-1029306, 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_Te4MoW3(SeS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39630440
_cell_length_b   3.39630440
_cell_length_c   38.74608800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000771
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te4MoW3(SeS)2
_chemical_formula_sum   'Te4 Mo1 W3 Se2 S2'
_cell_volume   387.05410059
_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  0.00000000  0.00000000  0.70619700  1.0
  Te  Te1  1  0.33333300  0.66666700  0.04552300  1.0
  Te  Te2  1  0.33333300  0.66666700  0.14229000  1.0
  Te  Te3  1  0.00000000  0.00000000  0.60885900  1.0
  Mo  Mo4  1  0.00000000  0.00000000  0.09389700  1.0
  W  W5  1  0.00000000  0.00000000  0.46965300  1.0
  W  W6  1  0.33333300  0.66666700  0.28183700  1.0
  W  W7  1  0.33333300  0.66666700  0.65755000  1.0
  Se  Se8  1  0.00000000  0.00000000  0.32459600  1.0
  Se  Se9  1  0.00000000  0.00000000  0.23903700  1.0
  S  S10  1  0.33333300  0.66666700  0.43076200  1.0
  S  S11  1  0.33333300  0.66666700  0.50854600  1.0

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