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TeMo2Se2S

高熵材料 HEA

MP-ID: mp-1026958 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula
TeMo2Se2S
MP-ID
mp-1026958
Elements
4
Sites
12
Density
4.5967
g/cm³
Volume
368.08
ų
Cell a
3.3434
Å
Cell b
3.3434
Å
Cell c
38.0233
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 38.0233 100.0 (0,0,0,1)
4.65 19.0116 18.4 (0,0,0,2)
6.97 12.6744 3.2 (0,0,0,3)
11.64 7.6047 6.4 (0,0,0,5)
30.88 2.8954 2.9 (1,0,-1,0)
36.33 2.4727 6.4 (1,0,-1,8)
44.01 2.0577 3.7 (1,0,-1,13)
45.81 1.9809 1.0 (1,0,-1,14)
54.92 1.6717 1.3 (2,-1,-1,0)
77.76 1.2283 1.0 (2,-1,-1,21)
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Energy Properties

Formation Energy/atom
-0.49593
eV/atom
Energy/atom
-19.53232
eV/atom
Energy above Hull
0.1974
eV/atom
Uncorrected Energy
-6.5757
eV/atom
Volume/atom
30.67
ų
c/a Ratio
11.3727

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0031
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
Mo · 0.333
Element Family
4d-TM
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
11.0152
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.764%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2112
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.320
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)
aaacglfk aaadamru

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1026958
Reference Citation

The crystal structure and related material properties of TeMo2Se2S were obtained from the Materials Project database (MP-ID: mp-1026958, 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_TeMo2Se2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34336610
_cell_length_b   3.34336610
_cell_length_c   38.02326000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000188
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeMo2Se2S
_chemical_formula_sum   'Te2 Mo4 Se4 S2'
_cell_volume   368.08476353
_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  0.41973700  1.0
  Te  Te1  1  0.33333300  0.66666700  0.51949800  1.0
  Mo  Mo2  1  0.00000000  0.00000000  0.09392200  1.0
  Mo  Mo3  1  0.00000000  0.00000000  0.46961600  1.0
  Mo  Mo4  1  0.33333300  0.66666700  0.28179600  1.0
  Mo  Mo5  1  0.33333300  0.66666700  0.65759200  1.0
  Se  Se6  1  0.00000000  0.00000000  0.70145700  1.0
  Se  Se7  1  0.33333300  0.66666700  0.05004900  1.0
  Se  Se8  1  0.33333300  0.66666700  0.13780200  1.0
  Se  Se9  1  0.00000000  0.00000000  0.61370300  1.0
  S  S10  1  0.00000000  0.00000000  0.32163200  1.0
  S  S11  1  0.00000000  0.00000000  0.24194500  1.0
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