Te4Mo(WS)2

高熵材料 HEA

MP-ID: mp-1025691 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te4Mo(WS)2

MP-ID

mp-1025691

Elements

Sites

Density

5.3625

g/cm³

Volume

321.47

Å³

Cell a

3.4175

Cell b

3.4175

Cell c

31.7835

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
2.78	31.7835	100.0	(0,0,0,1)
5.56	15.8918	2.4	(0,0,0,2)
11.14	7.9459	6.1	(0,0,0,4)
13.93	6.3567	1.0	(0,0,0,5)
30.20	2.9596	1.3	(1,0,-1,0)
30.33	2.9469	1.0	(1,0,-1,1)
34.72	2.5837	1.1	(1,-1,0,6)
34.72	2.5837	2.3	(1,0,-1,6)
36.23	2.4794	1.4	(1,-1,0,7)
36.23	2.4794	2.7	(1,0,-1,7)
41.70	2.1660	1.7	(1,0,-1,10)
43.79	2.0675	2.5	(1,0,-1,11)
53.64	1.7087	1.5	(2,-1,-1,0)

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Energy Properties

Formation Energy/atom

-0.35195

eV/atom

Energy/atom

-27.74579

eV/atom

Energy above Hull

0.0839

eV/atom

Uncorrected Energy

-6.7170

eV/atom

Volume/atom

35.72

Å³

c/a Ratio

9.3003

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

1.2730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5840

J/mol·K

Ω Parameter

4.3789

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.572%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1932

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

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacgjxd aaadchrl aaaduwso

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025691

Reference Citation

The crystal structure and related material properties of Te4Mo(WS)2 were obtained from the Materials Project database (MP-ID: mp-1025691, 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_Te4Mo(WS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41745848
_cell_length_b   3.41745848
_cell_length_c   31.78352300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000932
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te4Mo(WS)2
_chemical_formula_sum   'Te4 Mo1 W2 S2'
_cell_volume   321.46901481
_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  0.40608400  1.0
  Te  Te1  1  0.33333300  0.66666700  0.05690000  1.0
  Te  Te2  1  0.33333300  0.66666700  0.17429500  1.0
  Te  Te3  1  0.00000000  0.00000000  0.28803800  1.0
  Mo  Mo4  1  0.00000000  0.00000000  0.11554800  1.0
  W  W5  1  0.00000000  0.00000000  0.57828600  1.0
  W  W6  1  0.33333300  0.66666700  0.34704700  1.0
  S  S7  1  0.33333300  0.66666700  0.53111100  1.0
  S  S8  1  0.33333300  0.66666700  0.62553200  1.0

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