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TeMoWSeS2

高熵材料 HEA

MP-ID: mp-1026988 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula
TeMoWSeS2
MP-ID
mp-1026988
Elements
5
Sites
12
Density
5.1153
g/cm³
Volume
357.39
ų
Cell a
3.3104
Å
Cell b
3.3104
Å
Cell c
37.6577
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 10)
2θd (Å)Ihkl
2.35 37.6577 100.0 (0,0,0,1)
4.69 18.8288 19.6 (0,0,0,2)
7.04 12.5526 6.9 (0,0,0,3)
11.75 7.5315 7.7 (0,0,0,5)
14.11 6.2763 1.3 (0,0,0,6)
31.20 2.8669 2.3 (1,0,-1,0)
33.44 2.6793 1.3 (1,0,-1,5)
36.70 2.4485 6.1 (1,0,-1,8)
44.46 2.0377 3.1 (1,0,-1,13)
55.52 1.6552 1.7 (2,-1,-1,0)
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Energy Properties

Formation Energy/atom
-0.49767
eV/atom
Energy/atom
-22.70377
eV/atom
Energy above Hull
0.2085
eV/atom
Uncorrected Energy
-6.9919
eV/atom
Volume/atom
29.78
ų
c/a Ratio
11.3756

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
S · 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
3.8076
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.524%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1982
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
0.9697
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (3)
aaacglhs aaadukbn aaaeawcy

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1026988
Reference Citation

The crystal structure and related material properties of TeMoWSeS2 were obtained from the Materials Project database (MP-ID: mp-1026988, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_TeMoWSeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31037985
_cell_length_b   3.31037985
_cell_length_c   37.65767600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999695
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeMoWSeS2
_chemical_formula_sum   'Te2 Mo2 W2 Se2 S4'
_cell_volume   357.38787853
_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  0.33290900  1.0
  Te  Te1  1  0.33333300  0.66666700  0.23068700  1.0
  Mo  Mo2  1  0.33333300  0.66666700  0.09389700  1.0
  Mo  Mo3  1  0.33333300  0.66666700  0.46969300  1.0
  W  W4  1  0.66666700  0.33333300  0.28180000  1.0
  W  W5  1  0.66666700  0.33333300  0.65753100  1.0
  Se  Se6  1  0.33333300  0.66666700  0.70237300  1.0
  Se  Se7  1  0.33333300  0.66666700  0.61268400  1.0
  S  S8  1  0.66666700  0.33333300  0.05334800  1.0
  S  S9  1  0.66666700  0.33333300  0.42911800  1.0
  S  S10  1  0.66666700  0.33333300  0.13446000  1.0
  S  S11  1  0.66666700  0.33333300  0.51024700  1.0
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