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Te2Mo3W(Se2S)2

高熵材料 HEA

MP-ID: mp-1026990 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula
Te2Mo3W(Se2S)2
MP-ID
mp-1026990
Elements
5
Sites
12
Density
4.9862
g/cm³
Volume
368.60
ų
Cell a
3.3445
Å
Cell b
3.3445
Å
Cell c
38.0521
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
2.32 38.0521 100.0 (0,0,0,1)
4.64 19.0261 24.1 (0,0,0,2)
6.97 12.6840 3.6 (0,0,0,3)
11.63 7.6104 7.8 (0,0,0,5)
30.87 2.8964 3.3 (1,0,-1,0)
33.09 2.7070 1.1 (1,0,-1,5)
36.32 2.4738 7.2 (1,0,-1,8)
43.98 2.0588 4.1 (1,0,-1,13)
54.91 1.6722 1.4 (2,-1,-1,0)
77.71 1.2289 1.1 (2,-1,-1,21)
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Energy Properties

Formation Energy/atom
-0.41293
eV/atom
Energy/atom
-21.55730
eV/atom
Energy above Hull
0.2598
eV/atom
Uncorrected Energy
-6.7226
eV/atom
Volume/atom
30.72
ų
c/a Ratio
11.3777

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 · 0.333
Element Family
Metalloid-Nonmetal
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.5171
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
12.6132
J/mol·K
Ω Parameter
9.2759
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.764%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2033
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.879
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9426
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)
aaacglhf aaaeawdj

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1026990
Reference Citation

The crystal structure and related material properties of Te2Mo3W(Se2S)2 were obtained from the Materials Project database (MP-ID: mp-1026990, 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_Te2Mo3W(Se2S)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34444583
_cell_length_b   3.34444583
_cell_length_c   38.05210000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999662
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2Mo3W(Se2S)2
_chemical_formula_sum   'Te2 Mo3 W1 Se4 S2'
_cell_volume   368.60193247
_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  0.41976800  1.0
  Te  Te1  1  0.66666700  0.33333300  0.51945400  1.0
  Mo  Mo2  1  0.33333300  0.66666700  0.09391900  1.0
  Mo  Mo3  1  0.33333300  0.66666700  0.46963300  1.0
  Mo  Mo4  1  0.66666700  0.33333300  0.28179100  1.0
  W  W5  1  0.66666700  0.33333300  0.65760100  1.0
  Se  Se6  1  0.33333300  0.66666700  0.70159600  1.0
  Se  Se7  1  0.66666700  0.33333300  0.05010900  1.0
  Se  Se8  1  0.66666700  0.33333300  0.13774300  1.0
  Se  Se9  1  0.33333300  0.66666700  0.61355300  1.0
  S  S10  1  0.33333300  0.66666700  0.32163000  1.0
  S  S11  1  0.33333300  0.66666700  0.24195100  1.0
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