Te2Mo3WSe6

High-Entropy Materials HEA

MP-ID: mp-1027658 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te2Mo3WSe6

MP-ID

mp-1027658

Elements

Sites

Density

5.2273

g/cm³

Volume

381.40

Å³

Cell a

3.3848

Cell b

3.3848

Cell c

38.4395

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 13)

2θ	d (Å)	I	hkl
2.30	38.4395	100.0	(0,0,0,1)
4.60	19.2197	34.6	(0,0,0,2)
6.90	12.8132	5.6	(0,0,0,3)
11.51	7.6879	9.6	(0,0,0,5)
13.82	6.4066	1.3	(0,0,0,6)
30.50	2.9313	1.2	(1,-1,0,0)
30.50	2.9313	2.5	(1,0,-1,0)
35.89	2.5024	2.9	(1,-1,0,8)
35.89	2.5024	5.8	(1,0,-1,8)
38.63	2.3309	1.1	(1,0,-1,10)
43.47	2.0817	5.6	(1,0,-1,13)
45.25	2.0039	1.2	(1,0,-1,14)
54.20	1.6924	1.9	(2,-1,-1,0)

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Energy Properties

Formation Energy/atom

-0.49857

eV/atom

Energy/atom

-22.68920

eV/atom

Energy above Hull

0.1042

eV/atom

Uncorrected Energy

-6.5658

eV/atom

Volume/atom

31.78

Å³

c/a Ratio

11.3564

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

Se · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.571%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1983

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgmgd aaaeaxpt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027658

Reference Citation

The crystal structure and related material properties of Te2Mo3WSe6 were obtained from the Materials Project database (MP-ID: mp-1027658, 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_Te2Mo3WSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38482077
_cell_length_b   3.38482077
_cell_length_c   38.43948700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001511
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2Mo3WSe6
_chemical_formula_sum   'Te2 Mo3 W1 Se6'
_cell_volume   381.39895956
_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  0.70665300  1.0
  Te  Te1  1  0.33333300  0.66666700  0.60841400  1.0
  Mo  Mo2  1  0.33333300  0.66666700  0.09392100  1.0
  Mo  Mo3  1  0.33333300  0.66666700  0.46964700  1.0
  Mo  Mo4  1  0.66666700  0.33333300  0.28180000  1.0
  W  W5  1  0.66666700  0.33333300  0.65753900  1.0
  Se  Se6  1  0.33333300  0.66666700  0.32483500  1.0
  Se  Se7  1  0.66666700  0.33333300  0.05089600  1.0
  Se  Se8  1  0.66666700  0.33333300  0.42663900  1.0
  Se  Se9  1  0.66666700  0.33333300  0.13695100  1.0
  Se  Se10  1  0.66666700  0.33333300  0.51268700  1.0
  Se  Se11  1  0.33333300  0.66666700  0.23876600  1.0

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