Te2Mo3Se4
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1025728 · Space group: P-6m2 (#187)
Basic Information
Formula
Te2Mo3Se4
MP-ID
mp-1025728
Elements
3
Sites
9
Density
4.5431
g/cm³
Volume
313.92
ų
Cell a
3.3991
Å
Cell b
3.3991
Å
Cell c
31.3736
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
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 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 2.82 | 31.3736 | 100.0 | (0,0,0,1) |
| 5.63 | 15.6868 | 4.2 | (0,0,0,2) |
| 11.28 | 7.8434 | 5.1 | (0,0,0,4) |
| 30.36 | 2.9437 | 2.1 | (1,0,-1,0) |
| 30.50 | 2.9308 | 1.1 | (1,0,-1,1) |
| 34.98 | 2.5652 | 2.9 | (1,0,-1,6) |
| 36.52 | 2.4605 | 3.9 | (1,0,-1,7) |
| 42.09 | 2.1467 | 1.1 | (1,0,-1,10) |
| 44.22 | 2.0484 | 2.9 | (1,0,-1,11) |
| 53.95 | 1.6996 | 1.6 | (2,-1,-1,0) |
Energy Properties
Formation Energy/atom
-0.57690
eV/atom
Energy/atom
-21.27653
eV/atom
Energy above Hull
0.0255
eV/atom
Uncorrected Energy
-6.3825
eV/atom
Volume/atom
34.88
ų
c/a Ratio
9.2299
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
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
Se · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0609
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8200
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.436%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2069
smaller = more stable mixing
VEC
4.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9656
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.433
Family
Se-rich Multi-Component
Matrix Element
Se · 0.444
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025728
Reference Citation
The crystal structure and related material properties of Te2Mo3Se4 were obtained from the Materials Project database (MP-ID: mp-1025728, 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_Te2Mo3Se4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39910811
_cell_length_b 3.39910811
_cell_length_c 31.37354600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000205
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Mo3Se4
_chemical_formula_sum 'Te2 Mo3 Se4'
_cell_volume 313.92375797
_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 0.00000000 0.00000000 0.05957400 1.0
Te Te1 1 0.00000000 0.00000000 0.94042600 1.0
Mo Mo2 1 0.00000000 0.00000000 0.76864700 1.0
Mo Mo3 1 0.00000000 0.00000000 0.23135300 1.0
Mo Mo4 1 0.33333300 0.66666700 0.00000000 1.0
Se Se5 1 0.33333300 0.66666700 0.71618700 1.0
Se Se6 1 0.33333300 0.66666700 0.17886200 1.0
Se Se7 1 0.33333300 0.66666700 0.82113800 1.0
Se Se8 1 0.33333300 0.66666700 0.28381300 1.0
