Te2Mo3(SeS)2
高熵材料 HEAMP-ID: mp-1025853 · Space group: P3m1 (#156)
Basic Information
Formula
Te2Mo3(SeS)2
MP-ID
mp-1025853
Elements
4
Sites
9
Density
4.2309
g/cm³
Volume
300.28
ų
Cell a
3.3497
Å
Cell b
3.3497
Å
Cell c
30.9023
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 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 2.86 | 30.9023 | 100.0 | (0,0,0,1) |
| 5.72 | 15.4511 | 41.7 | (0,0,0,2) |
| 11.45 | 7.7256 | 10.5 | (0,0,0,4) |
| 14.33 | 6.1805 | 1.5 | (0,0,0,5) |
| 30.82 | 2.9009 | 5.1 | (1,0,-1,0) |
| 31.38 | 2.8511 | 1.0 | (1,0,-1,2) |
| 32.98 | 2.7158 | 1.4 | (1,0,-1,4) |
| 35.52 | 2.5276 | 5.7 | (1,0,-1,6) |
| 37.08 | 2.4243 | 7.0 | (1,0,-1,7) |
| 40.72 | 2.2159 | 2.5 | (1,0,-1,9) |
| 42.75 | 2.1150 | 1.5 | (1,0,-1,10) |
| 44.92 | 2.0181 | 4.8 | (1,0,-1,11) |
| 54.81 | 1.6748 | 2.0 | (2,-1,-1,0) |
| 55.16 | 1.6651 | 1.1 | (2,-1,-1,2) |
| 68.04 | 1.3780 | 1.1 | (2,0,-2,7) |
| 77.49 | 1.2317 | 1.0 | (2,-1,-1,17) |
Energy Properties
Formation Energy/atom
-0.51707
eV/atom
Energy/atom
-19.82169
eV/atom
Energy above Hull
0.1574
eV/atom
Uncorrected Energy
-6.5622
eV/atom
Volume/atom
33.36
ų
c/a Ratio
9.2255
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mo · 0.333
Element Family
4d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3689
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.3812
J/mol·K
Ω Parameter
8.5495
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.416%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2145
smaller = more stable mixing
VEC
5.111
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.760
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9875
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025853
Reference Citation
The crystal structure and related material properties of Te2Mo3(SeS)2 were obtained from the Materials Project database (MP-ID: mp-1025853, 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_Te2Mo3(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34966030
_cell_length_b 3.34966030
_cell_length_c 30.90225300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000592
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Mo3(SeS)2
_chemical_formula_sum 'Te2 Mo3 Se2 S2'
_cell_volume 300.27714750
_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 0.33333300 0.66666700 0.51709000 1.0
Te Te1 1 0.33333300 0.66666700 0.63952100 1.0
Mo Mo2 1 0.00000000 0.00000000 0.11566300 1.0
Mo Mo3 1 0.00000000 0.00000000 0.57833200 1.0
Mo Mo4 1 0.33333300 0.66666700 0.34699300 1.0
Se Se5 1 0.33333300 0.66666700 0.06185100 1.0
Se Se6 1 0.33333300 0.66666700 0.16944900 1.0
S S7 1 0.00000000 0.00000000 0.39603200 1.0
S S8 1 0.00000000 0.00000000 0.29791100 1.0
