Te2Mo2W(SeS)2

高熵材料 HEA

MP-ID: mp-1025778 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te2Mo2W(SeS)2

MP-ID

mp-1025778

Elements

Sites

Density

4.8082

g/cm³

Volume

294.58

Å³

Cell a

3.3398

Cell b

3.3398

Cell c

30.4945

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 11)

2θ	d (Å)	I	hkl
2.90	30.4945	100.0	(0,0,0,1)
5.80	15.2472	5.0	(0,0,0,2)
11.61	7.6236	6.4	(0,0,0,4)
30.92	2.8924	2.4	(1,0,-1,0)
31.06	2.8795	1.6	(1,0,-1,1)
35.72	2.5138	3.8	(1,0,-1,6)
37.32	2.4096	2.9	(1,0,-1,7)
37.32	2.4096	1.5	(1,-1,0,7)
43.11	2.0986	1.7	(1,0,-1,10)
45.31	2.0014	2.6	(1,0,-1,11)
54.99	1.6699	1.6	(2,-1,-1,0)

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Energy Properties

Formation Energy/atom

-0.57935

eV/atom

Energy/atom

-22.69461

eV/atom

Energy above Hull

0.0676

eV/atom

Uncorrected Energy

-22.6946

eV/atom

Volume/atom

32.73

Å³

c/a Ratio

9.1305

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Te · 0.222

Element Family

Metalloid-Nonmetal

Solute Fraction

0.778

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.5811

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

13.1452

J/mol·K

Ω Parameter

6.7348

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.416%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2063

smaller = more stable mixing

VEC

5.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.754

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9824

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacgkdi aaadvfys aaagjdid

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025778

Reference Citation

The crystal structure and related material properties of Te2Mo2W(SeS)2 were obtained from the Materials Project database (MP-ID: mp-1025778, 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_Te2Mo2W(SeS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33984045
_cell_length_b   3.33984045
_cell_length_c   30.49445857
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999748
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2Mo2W(SeS)2
_chemical_formula_sum   'Te2 Mo2 W1 Se2 S2'
_cell_volume   294.57983251
_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  0.00000000  0.00000000  0.40921475  1.0
  Te  Te1  1  -0.00000000  0.00000000  0.28601077  1.0
  Mo  Mo2  1  0.00000000  0.00000000  0.11491476  1.0
  Mo  Mo3  1  0.33333300  0.66666700  0.34760077  1.0
  W  W4  1  -0.00000000  0.00000000  0.57841279  1.0
  Se  Se5  1  0.33333300  0.66666700  0.06091103  1.0
  Se  Se6  1  0.33333300  0.66666700  0.16897931  1.0
  S  S7  1  0.33333300  0.66666700  0.52886993  1.0
  S  S8  1  0.33333300  0.66666700  0.62792787  1.0

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