Te2Mo(WSe2)3

High-Entropy Materials HEA

MP-ID: mp-1028748 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te2Mo(WSe2)3

MP-ID

mp-1028748

Elements

Sites

Density

5.9928

g/cm³

Volume

381.39

Å³

Cell a

3.3823

Cell b

3.3823

Cell c

38.4963

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
2.29	38.4963	100.0	(0,0,0,1)
4.59	19.2482	40.5	(0,0,0,2)
6.89	12.8321	6.7	(0,0,0,3)
11.49	7.6993	14.3	(0,0,0,5)
13.80	6.4161	2.6	(0,0,0,6)
30.52	2.9292	1.5	(1,-1,0,0)
30.52	2.9292	2.9	(1,0,-1,0)
30.88	2.8958	1.0	(1,0,-1,2)
32.71	2.7377	1.4	(1,0,-1,5)
33.63	2.6646	1.0	(1,0,-1,6)
35.89	2.5021	3.7	(1,-1,0,8)
35.89	2.5021	7.4	(1,0,-1,8)
38.62	2.3311	1.2	(1,0,-1,10)
43.46	2.0825	2.3	(1,-1,0,13)
43.46	2.0825	4.7	(1,0,-1,13)
45.23	2.0048	1.5	(1,0,-1,14)
49.74	1.8332	1.1	(0,0,0,21)
54.24	1.6912	2.3	(2,-1,-1,0)
54.24	1.6912	1.2	(1,1,-2,0)
55.64	1.6518	1.1	(2,-1,-1,5)
66.76	1.4011	1.2	(2,0,-2,8)
71.92	1.3128	1.0	(2,0,-2,13)
76.66	1.2430	1.2	(2,-1,-1,21)

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Energy Properties

Formation Energy/atom

-0.43848

eV/atom

Energy/atom

-26.84508

eV/atom

Energy above Hull

0.0911

eV/atom

Uncorrected Energy

-6.8597

eV/atom

Volume/atom

31.78

Å³

c/a Ratio

11.3817

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

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)

aaacgnwh aaaeawez

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028748

Reference Citation

The crystal structure and related material properties of Te2Mo(WSe2)3 were obtained from the Materials Project database (MP-ID: mp-1028748, 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   3.38229887
_cell_length_b   3.38229887
_cell_length_c   38.49632000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001709
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2Mo(WSe2)3
_chemical_formula_sum   'Te2 Mo1 W3 Se6'
_cell_volume   381.39389292
_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  0.70663800  1.0
  Te  Te1  1  0.00000000  0.00000000  0.60844300  1.0
  Mo  Mo2  1  0.00000000  0.00000000  0.46967500  1.0
  W  W3  1  0.00000000  0.00000000  0.09391500  1.0
  W  W4  1  0.33333300  0.66666700  0.28182100  1.0
  W  W5  1  0.33333300  0.66666700  0.65756000  1.0
  Se  Se6  1  0.00000000  0.00000000  0.32493400  1.0
  Se  Se7  1  0.33333300  0.66666700  0.05078400  1.0
  Se  Se8  1  0.33333300  0.66666700  0.42668900  1.0
  Se  Se9  1  0.33333300  0.66666700  0.13704400  1.0
  Se  Se10  1  0.33333300  0.66666700  0.51261200  1.0
  Se  Se11  1  0.00000000  0.00000000  0.23863400  1.0

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