Te2W3(SeS)2

高熵材料 HEA

MP-ID: mp-1025637 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te2W3(SeS)2

MP-ID

mp-1025637

Elements

Sites

Density

5.6703

g/cm³

Volume

301.27

Å³

Cell a

3.3477

Cell b

3.3477

Cell c

31.0413

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
2.85	31.0413	100.0	(0,0,0,1)
5.69	15.5206	3.2	(0,0,0,2)
11.40	7.7603	7.7	(0,0,0,4)
14.27	6.2083	1.2	(0,0,0,5)
30.84	2.8992	2.1	(1,0,-1,0)
32.98	2.7158	1.0	(1,0,-1,4)
35.49	2.5291	3.7	(1,0,-1,6)
37.05	2.4266	4.1	(1,0,-1,7)
42.67	2.1188	1.6	(1,0,-1,10)
44.82	2.0222	2.7	(1,0,-1,11)
54.85	1.6738	1.5	(2,-1,-1,0)

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Energy Properties

Formation Energy/atom

-0.36435

eV/atom

Energy/atom

-28.10091

eV/atom

Energy above Hull

0.1702

eV/atom

Uncorrected Energy

-7.1426

eV/atom

Volume/atom

33.47

Å³

c/a Ratio

9.2725

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

W · 0.333

Element Family

5d-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

3.8129

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.416%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1808

smaller = more stable mixing

VEC

5.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

4.741

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9875

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacgkaf aaadvedy aaadzeco

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025637

Reference Citation

The crystal structure and related material properties of Te2W3(SeS)2 were obtained from the Materials Project database (MP-ID: mp-1025637, 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_Te2W3(SeS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34768590
_cell_length_b   3.34768590
_cell_length_c   31.04127900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999795
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2W3(SeS)2
_chemical_formula_sum   'Te2 W3 Se2 S2'
_cell_volume   301.27261230
_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  0.40832000  1.0
  Te  Te1  1  0.33333300  0.66666700  0.28560000  1.0
  W  W2  1  0.33333300  0.66666700  0.11563400  1.0
  W  W3  1  0.33333300  0.66666700  0.57836200  1.0
  W  W4  1  0.66666700  0.33333300  0.34694400  1.0
  Se  Se5  1  0.66666700  0.33333300  0.52449100  1.0
  Se  Se6  1  0.66666700  0.33333300  0.63220300  1.0
  S  S7  1  0.66666700  0.33333300  0.06663200  1.0
  S  S8  1  0.66666700  0.33333300  0.16465600  1.0

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