Te2W3(SeS)2

高熵材料 HEA

MP-ID: mp-1025578 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te2W3(SeS)2

MP-ID

mp-1025578

Elements

Sites

Density

5.6723

g/cm³

Volume

301.17

Å³

Cell a

3.3481

Cell b

3.3481

Cell c

31.0227

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 13)

2θ	d (Å)	I	hkl
2.85	31.0227	100.0	(0,0,0,1)
5.70	15.5114	9.9	(0,0,0,2)
11.41	7.7557	9.5	(0,0,0,4)
14.28	6.2046	1.9	(0,0,0,5)
30.84	2.8995	2.3	(1,0,-1,0)
30.98	2.8870	1.2	(1,0,-1,1)
32.98	2.7159	1.4	(1,0,-1,4)
35.50	2.5290	4.2	(1,0,-1,6)
37.05	2.4264	4.7	(1,0,-1,7)
42.68	2.1183	1.9	(1,0,-1,10)
44.83	2.0217	3.3	(1,0,-1,11)
54.84	1.6741	1.8	(2,-1,-1,0)
56.21	1.6364	1.0	(2,-1,-1,4)

Get direct link

Energy Properties

Formation Energy/atom

-0.36443

eV/atom

Energy/atom

-28.10099

eV/atom

Energy above Hull

0.1702

eV/atom

Uncorrected Energy

-7.1427

eV/atom

Volume/atom

33.46

Å³

c/a Ratio

9.2658

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

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)

aaacgjvu aaadunim aaadyuww

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025578

Reference Citation

The crystal structure and related material properties of Te2W3(SeS)2 were obtained from the Materials Project database (MP-ID: mp-1025578, 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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Te2W3(SeS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34809807
_cell_length_b   3.34809807
_cell_length_c   31.02272900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000133
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2W3(SeS)2
_chemical_formula_sum   'Te2 W3 Se2 S2'
_cell_volume   301.16671045
_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  0.51697400  1.0
  Te  Te1  1  0.33333300  0.66666700  0.63971000  1.0
  W  W2  1  0.00000000  0.00000000  0.11565900  1.0
  W  W3  1  0.00000000  0.00000000  0.57837100  1.0
  W  W4  1  0.33333300  0.66666700  0.34694900  1.0
  Se  Se5  1  0.00000000  0.00000000  0.40079600  1.0
  Se  Se6  1  0.00000000  0.00000000  0.29307100  1.0
  S  S7  1  0.33333300  0.66666700  0.06662300  1.0
  S  S8  1  0.33333300  0.66666700  0.16468900  1.0

Get direct link