TeMoWSe2S
高熵材料 HEAMP-ID: mp-1026948 · Space group: P3m1 (#156)
Basic Information
Formula
TeMoWSe2S
MP-ID
mp-1026948
Elements
5
Sites
12
Density
5.3682
g/cm³
Volume
369.56
ų
Cell a
3.3456
Å
Cell b
3.3456
Å
Cell c
38.1249
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 14)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 2.32 | 38.1249 | 100.0 | (0,0,0,1) |
| 4.64 | 19.0624 | 27.0 | (0,0,0,2) |
| 6.96 | 12.7083 | 3.6 | (0,0,0,3) |
| 11.61 | 7.6250 | 9.0 | (0,0,0,5) |
| 13.94 | 6.3542 | 1.8 | (0,0,0,6) |
| 30.86 | 2.8974 | 2.8 | (1,0,-1,0) |
| 33.07 | 2.7084 | 1.2 | (1,0,-1,5) |
| 36.29 | 2.4757 | 7.2 | (1,0,-1,8) |
| 39.05 | 2.3068 | 1.2 | (1,0,-1,10) |
| 43.93 | 2.0611 | 4.1 | (1,0,-1,13) |
| 45.72 | 1.9843 | 1.4 | (1,0,-1,14) |
| 54.88 | 1.6728 | 2.1 | (2,-1,-1,0) |
| 67.59 | 1.3861 | 1.2 | (2,0,-2,8) |
| 77.61 | 1.2302 | 1.1 | (2,-1,-1,21) |
Energy Properties
Formation Energy/atom
-0.33841
eV/atom
Energy/atom
-23.59077
eV/atom
Energy above Hull
0.2977
eV/atom
Uncorrected Energy
-6.8488
eV/atom
Volume/atom
30.80
ų
c/a Ratio
11.3955
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0038
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.333
Element Family
Metalloid-Nonmetal
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.5607
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
12.9757
J/mol·K
Ω Parameter
7.7089
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.764%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1936
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
2.438
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9697
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1026948
Reference Citation
The crystal structure and related material properties of TeMoWSe2S were obtained from the Materials Project database (MP-ID: mp-1026948, 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_TeMoWSe2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34560618
_cell_length_b 3.34560618
_cell_length_c 38.12488400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000365
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeMoWSe2S
_chemical_formula_sum 'Te2 Mo2 W2 Se4 S2'
_cell_volume 369.56325471
_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 0.70762600 1.0
Te Te1 1 0.33333300 0.66666700 0.60752400 1.0
Mo Mo2 1 0.33333300 0.66666700 0.09391500 1.0
Mo Mo3 1 0.66666700 0.33333300 0.28179400 1.0
W W4 1 0.33333300 0.66666700 0.46961700 1.0
W W5 1 0.66666700 0.33333300 0.65759300 1.0
Se Se6 1 0.66666700 0.33333300 0.05018600 1.0
Se Se7 1 0.66666700 0.33333300 0.42566900 1.0
Se Se8 1 0.66666700 0.33333300 0.13765900 1.0
Se Se9 1 0.66666700 0.33333300 0.51357600 1.0
S S10 1 0.33333300 0.66666700 0.32159700 1.0
S S11 1 0.33333300 0.66666700 0.24199300 1.0
