Te2MoWSeS

High-Entropy Materials HEA

MP-ID: mp-1028854 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te2MoWSeS

MP-ID

mp-1028854

Elements

Sites

Density

5.5365

g/cm³

Volume

387.51

Å³

Cell a

3.3993

Cell b

3.3993

Cell c

38.7228

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 24)

2θ	d (Å)	I	hkl
2.28	38.7228	100.0	(0,0,0,1)
4.56	19.3614	76.2	(0,0,0,2)
6.85	12.9076	12.3	(0,0,0,3)
9.14	9.6807	1.3	(0,0,0,4)
11.43	7.7446	15.8	(0,0,0,5)
13.72	6.4538	1.8	(0,0,0,6)
18.33	4.8404	1.2	(0,0,0,8)
30.36	2.9439	6.8	(1,0,-1,0)
30.72	2.9104	1.8	(1,0,-1,2)
32.54	2.7518	2.4	(1,0,-1,5)
33.46	2.6784	2.0	(1,0,-1,6)
35.70	2.5152	15.9	(1,0,-1,8)
38.41	2.3435	3.5	(1,0,-1,10)
39.92	2.2583	1.9	(1,0,-1,11)
43.21	2.0938	8.4	(1,0,-1,13)
44.97	2.0158	2.2	(1,0,-1,14)
49.43	1.8439	1.5	(0,0,0,21)
53.95	1.6997	4.7	(2,-1,-1,0)
55.34	1.6601	1.1	(2,-1,-1,5)
59.12	1.5627	1.6	(1,0,-1,21)
66.38	1.4083	1.7	(2,0,-2,8)
71.49	1.3196	1.9	(2,0,-2,13)
76.18	1.2497	1.7	(2,-1,-1,21)
78.69	1.2160	1.1	(1,0,-1,29)

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Energy Properties

Formation Energy/atom

-0.32801

eV/atom

Energy/atom

-25.43131

eV/atom

Energy above Hull

0.1975

eV/atom

Uncorrected Energy

-6.6744

eV/atom

Volume/atom

32.29

Å³

c/a Ratio

11.3914

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0016

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

1.5607

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

12.9757

J/mol·K

Ω Parameter

7.9118

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.439%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2015

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 (3)

aaacgoba aaacyhbe aaadrqjl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028854

Reference Citation

The crystal structure and related material properties of Te2MoWSeS were obtained from the Materials Project database (MP-ID: mp-1028854, 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_Te2MoWSeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39930210
_cell_length_b   3.39930210
_cell_length_c   38.72283700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000190
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2MoWSeS
_chemical_formula_sum   'Te4 Mo2 W2 Se2 S2'
_cell_volume   387.50500480
_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  0.00000000  0.00000000  0.33019500  1.0
  Te  Te1  1  0.00000000  0.00000000  0.70620500  1.0
  Te  Te2  1  0.00000000  0.00000000  0.23343800  1.0
  Te  Te3  1  0.00000000  0.00000000  0.60884100  1.0
  Mo  Mo4  1  0.00000000  0.00000000  0.46966800  1.0
  Mo  Mo5  1  0.33333300  0.66666700  0.28182000  1.0
  W  W6  1  0.00000000  0.00000000  0.09389600  1.0
  W  W7  1  0.33333300  0.66666700  0.65754600  1.0
  Se  Se8  1  0.33333300  0.66666700  0.05115000  1.0
  Se  Se9  1  0.33333300  0.66666700  0.13665700  1.0
  S  S10  1  0.33333300  0.66666700  0.43088200  1.0
  S  S11  1  0.33333300  0.66666700  0.50845000  1.0

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