Te4Mo(WS)2

高熵材料 HEA

MP-ID: mp-1025924 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te4Mo(WS)2

MP-ID

mp-1025924

Elements

Sites

Density

5.3416

g/cm³

Volume

322.73

Å³

Cell a

3.4255

Cell b

3.4255

Cell c

31.7597

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
2.78	31.7597	100.0	(0,0,0,1)
5.57	15.8798	2.1	(0,0,0,2)
8.35	10.5866	1.4	(0,0,0,3)
11.14	7.9399	5.0	(0,0,0,4)
30.13	2.9665	1.1	(1,0,-1,0)
34.66	2.5878	2.0	(1,0,-1,6)
36.18	2.4829	3.5	(1,0,-1,7)
41.66	2.1679	1.6	(1,0,-1,10)
43.75	2.0691	2.1	(1,0,-1,11)

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Energy Properties

Formation Energy/atom

-0.30601

eV/atom

Energy/atom

-27.69985

eV/atom

Energy above Hull

0.1298

eV/atom

Uncorrected Energy

-6.6710

eV/atom

Volume/atom

35.86

Å³

c/a Ratio

9.2717

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0166

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

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)

aaacgjzk aaadbija aaaduxpq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025924

Reference Citation

The crystal structure and related material properties of Te4Mo(WS)2 were obtained from the Materials Project database (MP-ID: mp-1025924, 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   3.42545248
_cell_length_b   3.42545248
_cell_length_c   31.75964600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000918
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te4Mo(WS)2
_chemical_formula_sum   'Te4 Mo1 W2 S2'
_cell_volume   322.73208039
_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  0.40573300  1.0
  Te  Te1  1  0.33333300  0.66666700  0.51953900  1.0
  Te  Te2  1  0.33333300  0.66666700  0.63740300  1.0
  Te  Te3  1  0.00000000  0.00000000  0.28786600  1.0
  Mo  Mo4  1  0.00000000  0.00000000  0.11565500  1.0
  W  W5  1  0.00000000  0.00000000  0.57850200  1.0
  W  W6  1  0.33333300  0.66666700  0.34679300  1.0
  S  S7  1  0.33333300  0.66666700  0.06853800  1.0
  S  S8  1  0.33333300  0.66666700  0.16281200  1.0

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