Te3Mo2S

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1030274 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te3Mo2S

MP-ID

mp-1030274

Elements

Sites

Density

4.9373

g/cm³

Volume

408.13

Å³

Cell a

3.4518

Cell b

3.4518

Cell c

39.5533

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 18)

2θ	d (Å)	I	hkl
2.23	39.5533	100.0	(0,0,0,1)
4.47	19.7767	43.2	(0,0,0,2)
6.70	13.1844	6.4	(0,0,0,3)
11.19	7.9107	8.4	(0,0,0,5)
29.89	2.9893	3.1	(1,0,-1,0)
29.89	2.9893	1.6	(1,-1,0,0)
29.98	2.9808	1.1	(1,0,-1,1)
30.24	2.9558	1.4	(1,0,-1,2)
32.01	2.7963	1.1	(1,0,-1,5)
35.08	2.5581	10.4	(1,0,-1,8)
37.72	2.3848	2.2	(1,0,-1,10)
39.19	2.2987	1.5	(1,0,-1,11)
42.39	2.1323	6.2	(1,0,-1,13)
44.10	2.0533	1.7	(1,0,-1,14)
48.32	1.8835	1.1	(0,0,0,21)
53.06	1.7259	3.4	(2,-1,-1,0)
65.21	1.4307	1.1	(2,0,-2,8)
74.58	1.2725	1.2	(2,-1,-1,21)

Get direct link

Energy Properties

Formation Energy/atom

-0.41254

eV/atom

Energy/atom

-23.15081

eV/atom

Energy above Hull

0.0595

eV/atom

Uncorrected Energy

-6.2398

eV/atom

Volume/atom

34.01

Å³

c/a Ratio

11.4589

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0034

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.452

Family

Te-rich Multi-Component

Matrix Element

Te · 0.500

Related Tasks

Related computation task IDs (2)

aaacgqcu aaacyrnq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1030274

Reference Citation

The crystal structure and related material properties of Te3Mo2S were obtained from the Materials Project database (MP-ID: mp-1030274, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Te3Mo2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45176956
_cell_length_b   3.45176956
_cell_length_c   39.55331300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999157
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te3Mo2S
_chemical_formula_sum   'Te6 Mo4 S2'
_cell_volume   408.12868857
_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  0.33333300  0.66666700  0.70459900  1.0
  Te  Te1  1  0.66666700  0.33333300  0.04728000  1.0
  Te  Te2  1  0.66666700  0.33333300  0.42249000  1.0
  Te  Te3  1  0.66666700  0.33333300  0.14080300  1.0
  Te  Te4  1  0.66666700  0.33333300  0.51605000  1.0
  Te  Te5  1  0.33333300  0.66666700  0.61106600  1.0
  Mo  Mo6  1  0.33333300  0.66666700  0.09404500  1.0
  Mo  Mo7  1  0.33333300  0.66666700  0.46925100  1.0
  Mo  Mo8  1  0.66666700  0.33333300  0.28179400  1.0
  Mo  Mo9  1  0.66666700  0.33333300  0.65785100  1.0
  S  S10  1  0.33333300  0.66666700  0.31943700  1.0
  S  S11  1  0.33333300  0.66666700  0.24408200  1.0

Get direct link