Te2Mo3(SeS)2

高熵材料 HEA

MP-ID: mp-1025927 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te2Mo3(SeS)2

MP-ID

mp-1025927

Elements

Sites

Density

4.2238

g/cm³

Volume

300.78

Å³

Cell a

3.3494

Cell b

3.3494

Cell c

30.9599

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 10)

2θ	d (Å)	I	hkl
2.85	30.9599	100.0	(0,0,0,1)
5.71	15.4799	1.7	(0,0,0,2)
11.43	7.7400	4.4	(0,0,0,4)
30.83	2.9006	1.2	(1,0,-1,0)
30.96	2.8880	1.2	(1,0,-1,1)
35.50	2.5285	2.8	(1,0,-1,6)
37.06	2.4255	2.3	(1,0,-1,7)
37.06	2.4255	1.2	(1,-1,0,7)
42.72	2.1168	1.4	(1,0,-1,10)
44.87	2.0199	2.0	(1,0,-1,11)

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Energy Properties

Formation Energy/atom

-0.51652

eV/atom

Energy/atom

-19.82114

eV/atom

Energy above Hull

0.1580

eV/atom

Uncorrected Energy

-6.5616

eV/atom

Volume/atom

33.42

Å³

c/a Ratio

9.2436

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

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

1.3689

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.3812

J/mol·K

Ω Parameter

8.5495

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.416%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2145

smaller = more stable mixing

VEC

5.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.760

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9875

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacgjzi aaadvdyq aaadyxor

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025927

Reference Citation

The crystal structure and related material properties of Te2Mo3(SeS)2 were obtained from the Materials Project database (MP-ID: mp-1025927, 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…

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Raw CIF Data

# generated using pymatgen
data_Te2Mo3(SeS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34935344
_cell_length_b   3.34935344
_cell_length_c   30.95988300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998888
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2Mo3(SeS)2
_chemical_formula_sum   'Te2 Mo3 Se2 S2'
_cell_volume   300.78207286
_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  0.33333300  0.66666700  0.40810400  1.0
  Te  Te1  1  0.33333300  0.66666700  0.28573000  1.0
  Mo  Mo2  1  0.33333300  0.66666700  0.11564900  1.0
  Mo  Mo3  1  0.33333300  0.66666700  0.57838900  1.0
  Mo  Mo4  1  0.66666700  0.33333300  0.34697400  1.0
  Se  Se5  1  0.66666700  0.33333300  0.52452200  1.0
  Se  Se6  1  0.66666700  0.33333300  0.63219400  1.0
  S  S7  1  0.66666700  0.33333300  0.06670300  1.0
  S  S8  1  0.66666700  0.33333300  0.16457700  1.0

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