Te2Mo(WSe2)3

High-Entropy Materials HEA

MP-ID: mp-1029421 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te2Mo(WSe2)3

MP-ID

mp-1029421

Elements

Sites

Density

6.0043

g/cm³

Volume

380.66

Å³

Cell a

3.3779

Cell b

3.3779

Cell c

38.5215

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 16)

2θ	d (Å)	I	hkl
2.29	38.5215	100.0	(0,0,0,1)
4.59	19.2608	15.2	(0,0,0,2)
6.88	12.8405	2.3	(0,0,0,3)
11.49	7.7043	9.9	(0,0,0,5)
13.79	6.4203	2.3	(0,0,0,6)
30.56	2.9254	1.0	(1,-1,0,0)
30.56	2.9254	2.1	(1,0,-1,0)
32.75	2.7349	1.3	(1,0,-1,5)
35.92	2.5001	7.5	(1,0,-1,8)
43.47	2.0818	4.8	(1,0,-1,13)
45.24	2.0043	1.8	(1,0,-1,14)
54.32	1.6890	2.3	(2,-1,-1,0)
55.72	1.6498	1.1	(2,-1,-1,5)
66.85	1.3995	1.2	(2,0,-2,8)
72.00	1.3116	1.1	(2,0,-2,13)
76.70	1.2425	1.3	(2,-1,-1,21)

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Energy Properties

Formation Energy/atom

-0.45854

eV/atom

Energy/atom

-26.86514

eV/atom

Energy above Hull

0.0710

eV/atom

Uncorrected Energy

-6.8798

eV/atom

Volume/atom

31.72

Å³

c/a Ratio

11.4039

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

0.1773

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)

aaacgpuk aaacxtwm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029421

Reference Citation

The crystal structure and related material properties of Te2Mo(WSe2)3 were obtained from the Materials Project database (MP-ID: mp-1029421, 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_Te2Mo(WSe2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37792624
_cell_length_b   3.37792624
_cell_length_c   38.52153800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000461
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2Mo(WSe2)3
_chemical_formula_sum   'Te2 Mo1 W3 Se6'
_cell_volume   380.65764193
_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  0.04505100  1.0
  Te  Te1  1  0.33333300  0.66666700  0.14278800  1.0
  Mo  Mo2  1  0.00000000  0.00000000  0.09391300  1.0
  W  W3  1  0.00000000  0.00000000  0.46966700  1.0
  W  W4  1  0.33333300  0.66666700  0.28181400  1.0
  W  W5  1  0.33333300  0.66666700  0.65753300  1.0
  Se  Se6  1  0.00000000  0.00000000  0.32501300  1.0
  Se  Se7  1  0.00000000  0.00000000  0.70073700  1.0
  Se  Se8  1  0.33333300  0.66666700  0.42646400  1.0
  Se  Se9  1  0.33333300  0.66666700  0.51286400  1.0
  Se  Se10  1  0.00000000  0.00000000  0.23858700  1.0
  Se  Se11  1  0.00000000  0.00000000  0.61431500  1.0

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