Te3Mo2S

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027642 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te3Mo2S

MP-ID

mp-1027642

Elements

Sites

Density

4.9458

g/cm³

Volume

407.43

Å³

Cell a

3.4632

Cell b

3.4632

Cell c

39.2258

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 8)

2θ	d (Å)	I	hkl
2.25	39.2258	100.0	(0,0,0,1)
4.51	19.6129	4.6	(0,0,0,2)
6.76	13.0753	1.1	(0,0,0,3)
11.28	7.8452	3.2	(0,0,0,5)
29.79	2.9992	1.3	(1,0,-1,0)
35.07	2.5585	1.4	(1,-1,0,8)
35.07	2.5585	2.8	(1,0,-1,8)
42.50	2.1272	1.7	(1,0,-1,13)

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Energy Properties

Formation Energy/atom

-0.41181

eV/atom

Energy/atom

-23.15009

eV/atom

Energy above Hull

0.0603

eV/atom

Uncorrected Energy

-6.2391

eV/atom

Volume/atom

33.95

Å³

c/a Ratio

11.3265

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

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 · 0.500

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

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

8.8642

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.223%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1720

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.320

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.451

Family

Te-rich Multi-Component

Matrix Element

Te · 0.500

Related Tasks

Related computation task IDs (2)

aaacgmgw aaadadll

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027642

Reference Citation

The crystal structure and related material properties of Te3Mo2S were obtained from the Materials Project database (MP-ID: mp-1027642, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Te3Mo2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46318099
_cell_length_b   3.46318099
_cell_length_c   39.22580700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001890
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te3Mo2S
_chemical_formula_sum   'Te6 Mo4 S2'
_cell_volume   407.42982157
_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  0.32882600  1.0
  Te  Te1  1  0.00000000  0.00000000  0.70458700  1.0
  Te  Te2  1  0.33333300  0.66666700  0.42263200  1.0
  Te  Te3  1  0.33333300  0.66666700  0.51669400  1.0
  Te  Te4  1  0.00000000  0.00000000  0.23471100  1.0
  Te  Te5  1  0.00000000  0.00000000  0.61049800  1.0
  Mo  Mo6  1  0.00000000  0.00000000  0.09392400  1.0
  Mo  Mo7  1  0.00000000  0.00000000  0.46965800  1.0
  Mo  Mo8  1  0.33333300  0.66666700  0.28176000  1.0
  Mo  Mo9  1  0.33333300  0.66666700  0.65755600  1.0
  S  S10  1  0.33333300  0.66666700  0.05596400  1.0
  S  S11  1  0.33333300  0.66666700  0.13193800  1.0

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