Te4W3S2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1025587 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te4W3S2

MP-ID

mp-1025587

Elements

Sites

Density

5.8091

g/cm³

Volume

321.88

Å³

Cell a

3.4215

Cell b

3.4215

Cell c

31.7494

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
2.78	31.7494	100.0	(0,0,0,1)
5.57	15.8747	4.8	(0,0,0,2)
11.15	7.9373	7.0	(0,0,0,4)
13.95	6.3499	1.1	(0,0,0,5)
30.16	2.9631	1.4	(1,0,-1,0)
32.25	2.7760	1.0	(1,0,-1,4)
34.70	2.5854	3.7	(1,0,-1,6)
36.21	2.4807	1.4	(1,-1,0,7)
36.21	2.4807	2.9	(1,0,-1,7)
41.69	2.1663	1.8	(1,0,-1,10)
43.79	2.0675	2.7	(1,0,-1,11)
53.57	1.7108	1.1	(2,-1,-1,0)

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Energy Properties

Formation Energy/atom

-0.27899

eV/atom

Energy/atom

-30.48347

eV/atom

Energy above Hull

0.0932

eV/atom

Uncorrected Energy

-6.8858

eV/atom

Volume/atom

35.76

Å³

c/a Ratio

9.2794

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

Te · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8200

J/mol·K

Ω Parameter

3.0494

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.572%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1907

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

0.9656

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacgkfc aaaduyby aaadyypo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025587

Reference Citation

The crystal structure and related material properties of Te4W3S2 were obtained from the Materials Project database (MP-ID: mp-1025587, 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_Te4W3S2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42149287
_cell_length_b   3.42149287
_cell_length_c   31.74936200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001690
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te4W3S2
_chemical_formula_sum   'Te4 W3 S2'
_cell_volume   321.88211032
_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  0.40589000  1.0
  Te  Te1  1  0.33333300  0.66666700  0.51938000  1.0
  Te  Te2  1  0.33333300  0.66666700  0.63734000  1.0
  Te  Te3  1  0.00000000  0.00000000  0.28794600  1.0
  W  W4  1  0.00000000  0.00000000  0.11565900  1.0
  W  W5  1  0.00000000  0.00000000  0.57839100  1.0
  W  W6  1  0.33333300  0.66666700  0.34691500  1.0
  S  S7  1  0.33333300  0.66666700  0.06839300  1.0
  S  S8  1  0.33333300  0.66666700  0.16292500  1.0

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