TeMo2S3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1027696 · Space group: P3m1 (#156)
Basic Information
Formula
TeMo2S3
MP-ID
mp-1027696
Elements
3
Sites
12
Density
3.9943
g/cm³
Volume
345.62
ų
Cell a
3.2747
Å
Cell b
3.2747
Å
Cell c
37.2147
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P3m1
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 8)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 2.37 | 37.2147 | 100.0 | (0,0,0,1) |
| 4.75 | 18.6074 | 5.8 | (0,0,0,2) |
| 7.13 | 12.4049 | 1.3 | (0,0,0,3) |
| 11.89 | 7.4429 | 4.5 | (0,0,0,5) |
| 31.55 | 2.8360 | 1.7 | (1,0,-1,0) |
| 37.13 | 2.4215 | 2.6 | (1,0,-1,8) |
| 37.13 | 2.4215 | 1.3 | (1,-1,0,8) |
| 45.00 | 2.0147 | 1.2 | (1,0,-1,13) |
Energy Properties
Formation Energy/atom
-0.74232
eV/atom
Energy/atom
-17.68620
eV/atom
Energy above Hull
0.0591
eV/atom
Uncorrected Energy
-6.8667
eV/atom
Volume/atom
28.80
ų
c/a Ratio
11.3642
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
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
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.452
Family
S-rich Multi-Component
Matrix Element
S · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1027696
Reference Citation
The crystal structure and related material properties of TeMo2S3 were obtained from the Materials Project database (MP-ID: mp-1027696, 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_TeMo2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27473551
_cell_length_b 3.27473551
_cell_length_c 37.21471700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999009
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeMo2S3
_chemical_formula_sum 'Te2 Mo4 S6'
_cell_volume 345.61919469
_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 0.41783800 1.0
Te Te1 1 0.33333300 0.66666700 0.52148200 1.0
Mo Mo2 1 0.00000000 0.00000000 0.09392600 1.0
Mo Mo3 1 0.00000000 0.00000000 0.46964700 1.0
Mo Mo4 1 0.33333300 0.66666700 0.28175400 1.0
Mo Mo5 1 0.33333300 0.66666700 0.65758900 1.0
S S6 1 0.00000000 0.00000000 0.32305600 1.0
S S7 1 0.00000000 0.00000000 0.69892100 1.0
S S8 1 0.33333300 0.66666700 0.05256700 1.0
S S9 1 0.33333300 0.66666700 0.13527000 1.0
S S10 1 0.00000000 0.00000000 0.24044500 1.0
S S11 1 0.00000000 0.00000000 0.61625500 1.0
