Te2MoW2(SeS)2

高熵材料 HEA

MP-ID: mp-1025895 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te2MoW2(SeS)2

MP-ID

mp-1025895

Elements

Sites

Density

5.0154

g/cm³

Volume

311.51

Å³

Cell a

3.3502

Cell b

3.3502

Cell c

32.0487

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 12)

2θ	d (Å)	I	hkl
2.76	32.0487	100.0	(0,0,0,1)
5.52	16.0244	22.1	(0,0,0,2)
8.28	10.6829	1.0	(0,0,0,3)
11.04	8.0122	12.1	(0,0,0,4)
13.82	6.4097	2.3	(0,0,0,5)
30.82	2.9013	1.1	(1,-1,0,0)
30.82	2.9013	2.2	(1,0,-1,0)
35.20	2.5495	4.7	(1,0,-1,6)
36.67	2.4507	4.9	(1,0,-1,7)
42.01	2.1509	2.6	(1,0,-1,10)
44.05	2.0559	4.1	(1,0,-1,11)
54.80	1.6751	1.4	(2,-1,-1,0)

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Energy Properties

Formation Energy/atom

-0.37865

eV/atom

Energy/atom

-25.30456

eV/atom

Energy above Hull

0.2195

eV/atom

Uncorrected Energy

-6.9475

eV/atom

Volume/atom

34.61

Å³

c/a Ratio

9.5663

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0029

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

5.2603

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.416%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1952

smaller = more stable mixing

VEC

5.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.747

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9824

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacgkcd aaaduqmb aaadyupq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025895

Reference Citation

The crystal structure and related material properties of Te2MoW2(SeS)2 were obtained from the Materials Project database (MP-ID: mp-1025895, 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

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Raw CIF Data

# generated using pymatgen
data_Te2MoW2(SeS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35017865
_cell_length_b   3.35017865
_cell_length_c   32.04871000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001274
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2MoW2(SeS)2
_chemical_formula_sum   'Te2 Mo1 W2 Se2 S2'
_cell_volume   311.51363550
_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  0.51999300  1.0
  Te  Te1  1  0.33333300  0.66666700  0.63887400  1.0
  Mo  Mo2  1  0.00000000  0.00000000  0.11317000  1.0
  W  W3  1  0.00000000  0.00000000  0.57939800  1.0
  W  W4  1  0.33333300  0.66666700  0.34830100  1.0
  Se  Se5  1  0.33333300  0.66666700  0.06123800  1.0
  Se  Se6  1  0.33333300  0.66666700  0.16519900  1.0
  S  S7  1  0.00000000  0.00000000  0.39583100  1.0
  S  S8  1  0.00000000  0.00000000  0.30083800  1.0

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