Te4Mo(WS)2

高熵材料 HEA

MP-ID: mp-1025921 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te4Mo(WS)2

MP-ID

mp-1025921

Elements

Sites

Density

5.2210

g/cm³

Volume

330.18

Å³

Cell a

3.4201

Cell b

3.4201

Cell c

32.5955

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 14)

2θ	d (Å)	I	hkl
2.71	32.5955	100.0	(0,0,0,1)
5.42	16.2978	11.8	(0,0,0,2)
10.86	8.1489	7.9	(0,0,0,4)
30.17	2.9619	1.6	(1,0,-1,0)
30.30	2.9497	1.4	(1,0,-1,1)
32.16	2.7837	1.4	(1,0,-1,4)
34.49	2.6005	1.2	(1,-1,0,6)
34.49	2.6005	2.5	(1,0,-1,6)
35.93	2.4991	1.5	(1,-1,0,7)
35.93	2.4991	2.9	(1,0,-1,7)
41.18	2.1921	1.4	(1,0,-1,10)
43.19	2.0948	1.1	(1,-1,0,11)
43.19	2.0948	2.2	(1,0,-1,11)
53.59	1.7100	1.2	(2,-1,-1,0)

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Energy Properties

Formation Energy/atom

-0.35278

eV/atom

Energy/atom

-27.74662

eV/atom

Energy above Hull

0.0831

eV/atom

Uncorrected Energy

-6.7178

eV/atom

Volume/atom

36.69

Å³

c/a Ratio

9.5307

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0031

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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)

aaacgkcp aaadbbnq aaadukzy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025921

Reference Citation

The crystal structure and related material properties of Te4Mo(WS)2 were obtained from the Materials Project database (MP-ID: mp-1025921, 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   3.42005071
_cell_length_b   3.42005071
_cell_length_c   32.59550600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001370
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te4Mo(WS)2
_chemical_formula_sum   'Te4 Mo1 W2 S2'
_cell_volume   330.18199673
_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  0.40335000  1.0
  Te  Te1  1  0.66666700  0.33333300  0.52170400  1.0
  Te  Te2  1  0.66666700  0.33333300  0.63668400  1.0
  Te  Te3  1  0.33333300  0.66666700  0.28912800  1.0
  Mo  Mo4  1  0.66666700  0.33333300  0.34618400  1.0
  W  W5  1  0.33333300  0.66666700  0.11550700  1.0
  W  W6  1  0.33333300  0.66666700  0.57919500  1.0
  S  S7  1  0.66666700  0.33333300  0.06944800  1.0
  S  S8  1  0.66666700  0.33333300  0.16164200  1.0

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