TeMo2S3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027761 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

TeMo2S3

MP-ID

mp-1027761

Elements

Sites

Density

3.9822

g/cm³

Volume

346.67

Å³

Cell a

3.2744

Cell b

3.2744

Cell c

37.3362

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
2.37	37.3362	100.0	(0,0,0,1)
4.73	18.6681	38.2	(0,0,0,2)
7.10	12.4454	5.5	(0,0,0,3)
11.85	7.4672	10.3	(0,0,0,5)
14.23	6.2227	2.4	(0,0,0,6)
31.55	2.8357	1.2	(1,-1,0,0)
31.55	2.8357	2.4	(1,0,-1,0)
37.10	2.4234	8.7	(1,0,-1,8)
39.92	2.2582	1.2	(1,0,-1,10)
44.92	2.0179	1.4	(1,-1,0,13)
44.92	2.0179	2.7	(1,0,-1,13)
46.76	1.9427	1.3	(1,0,-1,14)
56.18	1.6372	1.5	(2,-1,-1,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.74283

eV/atom

Energy/atom

-17.68671

eV/atom

Energy above Hull

0.0586

eV/atom

Uncorrected Energy

-6.8672

eV/atom

Volume/atom

28.89

Å³

c/a Ratio

11.4026

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

S · 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

2.7181

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.996%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2209

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.960

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

S-rich Multi-Component

Matrix Element

S · 0.500

Related Tasks

Related computation task IDs (3)

aaacgmks aaadukdg aaaeaqbw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027761

Reference Citation

The crystal structure and related material properties of TeMo2S3 were obtained from the Materials Project database (MP-ID: mp-1027761, 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_TeMo2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27435868
_cell_length_b   3.27435868
_cell_length_c   37.33616400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001384
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeMo2S3
_chemical_formula_sum   'Te2 Mo4 S6'
_cell_volume   346.66721408
_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  0.70919900  1.0
  Te  Te1  1  0.00000000  0.00000000  0.60593500  1.0
  Mo  Mo2  1  0.00000000  0.00000000  0.09393900  1.0
  Mo  Mo3  1  0.00000000  0.00000000  0.46960800  1.0
  Mo  Mo4  1  0.33333300  0.66666700  0.28179400  1.0
  Mo  Mo5  1  0.33333300  0.66666700  0.65756200  1.0
  S  S6  1  0.00000000  0.00000000  0.32299800  1.0
  S  S7  1  0.33333300  0.66666700  0.05272600  1.0
  S  S8  1  0.33333300  0.66666700  0.42842900  1.0
  S  S9  1  0.33333300  0.66666700  0.13515700  1.0
  S  S10  1  0.33333300  0.66666700  0.51081900  1.0
  S  S11  1  0.00000000  0.00000000  0.24058200  1.0

Get direct link