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Te2Mo2SeS

High-Entropy Materials HEA

MP-ID: mp-1027410 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula
Te2Mo2SeS
MP-ID
mp-1027410
Elements
4
Sites
12
Density
4.7946
g/cm³
Volume
386.58
ų
Cell a
3.3985
Å
Cell b
3.3985
Å
Cell c
38.6497
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 8)
2θd (Å)Ihkl
2.29 38.6497 100.0 (0,0,0,1)
4.57 19.3249 9.5 (0,0,0,2)
6.86 12.8833 2.1 (0,0,0,3)
11.45 7.7300 4.4 (0,0,0,5)
30.37 2.9432 2.5 (1,0,-1,0)
35.72 2.5135 5.2 (1,0,-1,8)
43.26 2.0916 2.9 (1,0,-1,13)
53.96 1.6992 1.6 (2,-1,-1,0)
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Energy Properties

Formation Energy/atom
-0.44727
eV/atom
Energy/atom
-21.33461
eV/atom
Energy above Hull
0.1354
eV/atom
Uncorrected Energy
-6.4008
eV/atom
Volume/atom
32.22
ų
c/a Ratio
11.3727

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0002
μB
Mag. Ordering
FiM
Mag. Sites
2
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 0.333
Element Family
Metalloid-Nonmetal
Solute Fraction
0.667
Interstitial Fraction
0.000

High-Entropy Alloy Features

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
11.3343
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.439%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2067
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)
aaacglxc aaaczyyv

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1027410
Reference Citation

The crystal structure and related material properties of Te2Mo2SeS were obtained from the Materials Project database (MP-ID: mp-1027410, 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_Te2Mo2SeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39845580
_cell_length_b   3.39845580
_cell_length_c   38.64974200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999613
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2Mo2SeS
_chemical_formula_sum   'Te4 Mo4 Se2 S2'
_cell_volume   386.58099535
_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  0.33020300  1.0
  Te  Te1  1  0.00000000  0.00000000  0.70596100  1.0
  Te  Te2  1  0.00000000  0.00000000  0.23335100  1.0
  Te  Te3  1  0.00000000  0.00000000  0.60909600  1.0
  Mo  Mo4  1  0.00000000  0.00000000  0.09394900  1.0
  Mo  Mo5  1  0.00000000  0.00000000  0.46965100  1.0
  Mo  Mo6  1  0.33333300  0.66666700  0.28179800  1.0
  Mo  Mo7  1  0.33333300  0.66666700  0.65752000  1.0
  Se  Se8  1  0.33333300  0.66666700  0.42707500  1.0
  Se  Se9  1  0.33333300  0.66666700  0.51225400  1.0
  S  S10  1  0.33333300  0.66666700  0.05506400  1.0
  S  S11  1  0.33333300  0.66666700  0.13282600  1.0
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