Te4Mo(WS)2

高熵材料 HEA

MP-ID: mp-1025710 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te4Mo(WS)2

MP-ID

mp-1025710

Elements

Sites

Density

5.7051

g/cm³

Volume

302.17

Å³

Cell a

3.4163

Cell b

3.4163

Cell c

29.8948

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 23)

2θ	d (Å)	I	hkl
2.96	29.8948	100.0	(0,0,0,1)
5.91	14.9474	28.4	(0,0,0,2)
11.84	7.4737	9.8	(0,0,0,4)
14.82	5.9790	1.7	(0,0,0,5)
20.80	4.2707	1.0	(0,0,0,7)
30.21	2.9586	5.4	(1,0,-1,0)
30.36	2.9443	1.5	(1,0,-1,1)
30.81	2.9023	1.1	(1,0,-1,2)
32.55	2.7509	1.5	(1,0,-1,4)
35.28	2.5439	7.1	(1,0,-1,6)
36.96	2.4320	8.6	(1,0,-1,7)
40.85	2.2093	1.9	(1,0,-1,9)
43.01	2.1029	2.0	(1,0,-1,10)
45.31	2.0015	4.0	(1,0,-1,11)
53.66	1.7082	3.2	(2,-1,-1,0)
55.16	1.6652	1.2	(2,-1,-1,4)
61.33	1.5117	1.1	(1,0,-1,17)
65.86	1.4181	1.1	(2,0,-2,6)
66.94	1.3978	1.5	(2,0,-2,7)
68.42	1.3713	1.0	(2,-1,-1,13)
77.98	1.2253	1.0	(2,-1,-1,17)
84.37	1.1480	1.2	(1,0,-1,24)
89.91	1.0911	1.0	(3,-1,-2,6)

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Energy Properties

Formation Energy/atom

-0.33311

eV/atom

Energy/atom

-27.72695

eV/atom

Energy above Hull

0.1027

eV/atom

Uncorrected Energy

-27.7270

eV/atom

Volume/atom

33.57

Å³

c/a Ratio

8.7505

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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)

aaacgjxl aaadunnr aaagjsda

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025710

Reference Citation

The crystal structure and related material properties of Te4Mo(WS)2 were obtained from the Materials Project database (MP-ID: mp-1025710, 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   3.41633531
_cell_length_b   3.41633531
_cell_length_c   29.89479821
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999750
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te4Mo(WS)2
_chemical_formula_sum   'Te4 Mo1 W2 S2'
_cell_volume   302.16715011
_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  0.05530000  1.0
  Te  Te1  1  0.33333300  0.66666700  0.51578338  1.0
  Te  Te2  1  0.33333300  0.66666700  0.17876865  1.0
  Te  Te3  1  0.33333300  0.66666700  0.63970272  1.0
  Mo  Mo4  1  0.00000000  -0.00000000  0.11702023  1.0
  W  W5  1  0.00000000  -0.00000000  0.57777295  1.0
  W  W6  1  0.33333300  0.66666700  0.34615968  1.0
  S  S7  1  0.00000000  -0.00000000  0.39600936  1.0
  S  S8  1  0.00000000  -0.00000000  0.29632404  1.0

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