Te2MoWS2
高熵材料 HEAMP-ID: mp-1026969 · Space group: P3m1 (#156)
Basic Information
Formula
Te2MoWS2
MP-ID
mp-1026969
Elements
4
Sites
12
Density
5.2971
g/cm³
Volume
375.62
ų
Cell a
3.3645
Å
Cell b
3.3645
Å
Cell c
38.3154
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 15)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 2.31 | 38.3154 | 100.0 | (0,0,0,1) |
| 4.61 | 19.1577 | 27.4 | (0,0,0,2) |
| 6.92 | 12.7718 | 9.0 | (0,0,0,3) |
| 11.55 | 7.6631 | 7.7 | (0,0,0,5) |
| 13.87 | 6.3859 | 1.2 | (0,0,0,6) |
| 30.68 | 2.9138 | 1.9 | (1,0,-1,0) |
| 32.89 | 2.7235 | 1.4 | (1,0,-1,5) |
| 36.08 | 2.4893 | 7.4 | (1,0,-1,8) |
| 38.83 | 2.3193 | 1.4 | (1,0,-1,10) |
| 40.36 | 2.2349 | 1.4 | (1,0,-1,11) |
| 43.68 | 2.0721 | 3.5 | (1,0,-1,13) |
| 45.47 | 1.9948 | 1.1 | (1,0,-1,14) |
| 54.55 | 1.6823 | 2.0 | (2,-1,-1,0) |
| 67.16 | 1.3938 | 1.2 | (2,0,-2,8) |
| 77.12 | 1.2368 | 1.1 | (2,-1,-1,21) |
Energy Properties
Formation Energy/atom
-0.44142
eV/atom
Energy/atom
-24.49847
eV/atom
Energy above Hull
0.1541
eV/atom
Uncorrected Energy
-6.7868
eV/atom
Volume/atom
31.30
ų
c/a Ratio
11.3881
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0013
μB
Mag. Ordering
FiM
Mag. Sites
3
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 0.333
Element Family
Metalloid-Nonmetal
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
3.3303
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.517%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2077
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
4.876
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1026969
Reference Citation
The crystal structure and related material properties of Te2MoWS2 were obtained from the Materials Project database (MP-ID: mp-1026969, 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_Te2MoWS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36451212
_cell_length_b 3.36451212
_cell_length_c 38.31536500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000233
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2MoWS2
_chemical_formula_sum 'Te4 Mo2 W2 S4'
_cell_volume 375.61919913
_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 0.33138000 1.0
Te Te1 1 0.00000000 0.00000000 0.70704500 1.0
Te Te2 1 0.00000000 0.00000000 0.23219800 1.0
Te Te3 1 0.00000000 0.00000000 0.60798400 1.0
Mo Mo4 1 0.00000000 0.00000000 0.09392300 1.0
Mo Mo5 1 0.00000000 0.00000000 0.46967500 1.0
W W6 1 0.33333300 0.66666700 0.28179600 1.0
W W7 1 0.33333300 0.66666700 0.65754500 1.0
S S8 1 0.33333300 0.66666700 0.05444900 1.0
S S9 1 0.33333300 0.66666700 0.43023400 1.0
S S10 1 0.33333300 0.66666700 0.13341000 1.0
S S11 1 0.33333300 0.66666700 0.50910900 1.0
