Te2Mo(WSe2)2
高熵材料 HEAMP-ID: mp-1025583 · Space group: P3m1 (#156)
Basic Information
Formula
Te2Mo(WSe2)2
MP-ID
mp-1025583
Elements
4
Sites
9
Density
5.4521
g/cm³
Volume
315.12
ų
Cell a
3.4023
Å
Cell b
3.4023
Å
Cell c
31.4343
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 17)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 2.81 | 31.4343 | 100.0 | (0,0,0,1) |
| 5.62 | 15.7172 | 35.2 | (0,0,0,2) |
| 11.26 | 7.8586 | 12.3 | (0,0,0,4) |
| 14.09 | 6.2869 | 1.7 | (0,0,0,5) |
| 30.33 | 2.9465 | 3.7 | (1,0,-1,0) |
| 30.47 | 2.9336 | 1.0 | (1,0,-1,1) |
| 30.88 | 2.8960 | 1.2 | (1,0,-1,2) |
| 32.45 | 2.7589 | 2.3 | (1,0,-1,4) |
| 34.94 | 2.5682 | 3.6 | (1,0,-1,6) |
| 34.94 | 2.5682 | 1.8 | (1,-1,0,6) |
| 36.47 | 2.4635 | 4.3 | (1,0,-1,7) |
| 36.47 | 2.4635 | 2.2 | (1,-1,0,7) |
| 40.04 | 2.2521 | 1.7 | (1,0,-1,9) |
| 42.03 | 2.1497 | 2.5 | (1,0,-1,10) |
| 44.15 | 2.0514 | 5.5 | (1,0,-1,11) |
| 53.90 | 1.7012 | 1.9 | (2,-1,-1,0) |
| 76.02 | 1.2519 | 1.1 | (2,-1,-1,17) |
Energy Properties
Formation Energy/atom
-0.38682
eV/atom
Energy/atom
-26.70773
eV/atom
Energy above Hull
0.1181
eV/atom
Uncorrected Energy
-6.7472
eV/atom
Volume/atom
35.01
ų
c/a Ratio
9.2391
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2730
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5840
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
0.1884
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
0.9183
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025583
Reference Citation
The crystal structure and related material properties of Te2Mo(WSe2)2 were obtained from the Materials Project database (MP-ID: mp-1025583, 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_Te2Mo(WSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40230563
_cell_length_b 3.40230563
_cell_length_c 31.43433000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999280
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Mo(WSe2)2
_chemical_formula_sum 'Te2 Mo1 W2 Se4'
_cell_volume 315.12402785
_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 0.66666700 0.33333300 0.51846500 1.0
Te Te1 1 0.66666700 0.33333300 0.63818000 1.0
Mo Mo2 1 0.66666700 0.33333300 0.34699100 1.0
W W3 1 0.33333300 0.66666700 0.11565900 1.0
W W4 1 0.33333300 0.66666700 0.57833400 1.0
Se Se5 1 0.33333300 0.66666700 0.39940800 1.0
Se Se6 1 0.66666700 0.33333300 0.06303300 1.0
Se Se7 1 0.66666700 0.33333300 0.16825400 1.0
Se Se8 1 0.33333300 0.66666700 0.29451700 1.0
