Te2MoWSeS

High-Entropy Materials HEA

MP-ID: mp-1029154 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te2MoWSeS

MP-ID

mp-1029154

Elements

Sites

Density

5.5535

g/cm³

Volume

386.32

Å³

Cell a

3.3954

Cell b

3.3954

Cell c

38.6926

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 21)

2θ	d (Å)	I	hkl
2.28	38.6926	100.0	(0,0,0,1)
4.57	19.3463	62.2	(0,0,0,2)
6.85	12.8975	8.0	(0,0,0,3)
11.43	7.7385	16.2	(0,0,0,5)
13.73	6.4488	3.4	(0,0,0,6)
30.40	2.9405	5.9	(1,0,-1,0)
30.49	2.9321	2.1	(1,0,-1,1)
30.76	2.9071	1.2	(1,0,-1,2)
32.58	2.7488	2.2	(1,0,-1,5)
33.49	2.6755	1.8	(1,0,-1,6)
35.74	2.5126	15.0	(1,0,-1,8)
38.45	2.3412	3.2	(1,0,-1,10)
39.96	2.2561	1.3	(1,0,-1,11)
43.25	2.0918	8.2	(1,0,-1,13)
45.02	2.0139	2.6	(1,0,-1,14)
49.47	1.8425	1.4	(0,0,0,21)
54.01	1.6977	4.5	(2,-1,-1,0)
55.41	1.6583	1.8	(2,-1,-1,5)
66.46	1.4067	2.4	(2,0,-2,8)
71.58	1.3182	1.2	(2,0,-2,13)
76.26	1.2485	2.4	(2,-1,-1,21)

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Energy Properties

Formation Energy/atom

-0.34271

eV/atom

Energy/atom

-25.44602

eV/atom

Energy above Hull

0.1828

eV/atom

Uncorrected Energy

-6.6891

eV/atom

Volume/atom

32.19

Å³

c/a Ratio

11.3955

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0059

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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 (2)

aaacgone aaacypis

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029154

Reference Citation

The crystal structure and related material properties of Te2MoWSeS were obtained from the Materials Project database (MP-ID: mp-1029154, 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   3.39543391
_cell_length_b   3.39543391
_cell_length_c   38.69259600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999830
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2MoWSeS
_chemical_formula_sum   'Te4 Mo2 W2 Se2 S2'
_cell_volume   386.32167184
_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  0.70620000  1.0
  Te  Te1  1  0.33333300  0.66666700  0.04557900  1.0
  Te  Te2  1  0.33333300  0.66666700  0.14225700  1.0
  Te  Te3  1  0.00000000  0.00000000  0.60885000  1.0
  Mo  Mo4  1  0.00000000  0.00000000  0.09391800  1.0
  Mo  Mo5  1  0.33333300  0.66666700  0.28182400  1.0
  W  W6  1  0.00000000  0.00000000  0.46966000  1.0
  W  W7  1  0.33333300  0.66666700  0.65754500  1.0
  Se  Se8  1  0.00000000  0.00000000  0.32437100  1.0
  Se  Se9  1  0.00000000  0.00000000  0.23923400  1.0
  S  S10  1  0.33333300  0.66666700  0.43073500  1.0
  S  S11  1  0.33333300  0.66666700  0.50857500  1.0

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