Te4MoW3(SeS)2

高熵材料 HEA

MP-ID: mp-1026929 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te4MoW3(SeS)2

MP-ID

mp-1026929

Elements

Sites

Density

5.9053

g/cm³

Volume

388.02

Å³

Cell a

3.3995

Cell b

3.3995

Cell c

38.7697

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 9)

2θ	d (Å)	I	hkl
2.28	38.7697	100.0	(0,0,0,1)
4.56	19.3848	6.6	(0,0,0,2)
6.84	12.9232	2.1	(0,0,0,3)
11.41	7.7539	5.6	(0,0,0,5)
13.70	6.4616	1.0	(0,0,0,6)
30.36	2.9441	1.3	(1,0,-1,0)
35.68	2.5162	3.2	(1,0,-1,8)
35.68	2.5162	1.6	(1,-1,0,8)
43.18	2.0952	1.8	(1,0,-1,13)

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Energy Properties

Formation Energy/atom

-0.27344

eV/atom

Energy/atom

-27.48473

eV/atom

Energy above Hull

0.2043

eV/atom

Uncorrected Energy

-6.8012

eV/atom

Volume/atom

32.34

Å³

c/a Ratio

11.4044

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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 · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.5171

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

12.6132

J/mol·K

Ω Parameter

6.5365

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.439%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1968

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.997

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9426

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacglep aaadrtdm aaaeaxxd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026929

Reference Citation

The crystal structure and related material properties of Te4MoW3(SeS)2 were obtained from the Materials Project database (MP-ID: mp-1026929, 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_Te4MoW3(SeS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39952524
_cell_length_b   3.39952524
_cell_length_c   38.76968200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998522
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te4MoW3(SeS)2
_chemical_formula_sum   'Te4 Mo1 W3 Se2 S2'
_cell_volume   388.02479245
_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  0.33035700  1.0
  Te  Te1  1  0.00000000  0.00000000  0.70613100  1.0
  Te  Te2  1  0.00000000  0.00000000  0.23318900  1.0
  Te  Te3  1  0.00000000  0.00000000  0.60894300  1.0
  Mo  Mo4  1  0.00000000  0.00000000  0.09396100  1.0
  W  W5  1  0.00000000  0.00000000  0.46963600  1.0
  W  W6  1  0.33333300  0.66666700  0.28177400  1.0
  W  W7  1  0.33333300  0.66666700  0.65754000  1.0
  Se  Se8  1  0.33333300  0.66666700  0.42694400  1.0
  Se  Se9  1  0.33333300  0.66666700  0.51237000  1.0
  S  S10  1  0.33333300  0.66666700  0.05520600  1.0
  S  S11  1  0.33333300  0.66666700  0.13269700  1.0

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