Te2MoWS2

高熵材料 HEA

MP-ID: mp-1023932 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te2MoWS2

MP-ID

mp-1023932

Elements

Sites

Density

4.2658

g/cm³

Volume

233.22

Å³

Cell a

3.3583

Cell b

3.3583

Cell c

23.8780

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 16)

2θ	d (Å)	I	hkl
3.70	23.8780	100.0	(0,0,0,1)
7.40	11.9390	4.6	(0,0,0,2)
11.12	7.9593	8.9	(0,0,0,3)
14.84	5.9695	1.5	(0,0,0,4)
18.58	4.7756	1.8	(0,0,0,5)
30.74	2.9083	2.4	(1,0,-1,0)
30.74	2.9083	1.2	(1,-1,0,0)
30.98	2.8870	2.1	(1,0,-1,1)
34.30	2.6146	1.8	(1,0,-1,4)
36.16	2.4840	6.7	(1,0,-1,5)
38.33	2.3481	1.7	(1,0,-1,6)
43.44	2.0830	2.4	(1,0,-1,8)
43.44	2.0830	1.2	(1,-1,0,8)
46.32	1.9601	1.3	(1,0,-1,9)
54.66	1.6791	1.1	(2,-1,-1,0)
59.53	1.5530	1.0	(1,0,-1,13)

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Energy Properties

Formation Energy/atom

-0.51372

eV/atom

Energy/atom

-24.57077

eV/atom

Energy above Hull

0.0818

eV/atom

Uncorrected Energy

-6.8591

eV/atom

Volume/atom

38.87

Å³

c/a Ratio

7.1102

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

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 · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

3.3303

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.517%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2077

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

4.876

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadocjm aaadvqjk aaadxanv aaaepxqd aaafibvw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1023932

Reference Citation

The crystal structure and related material properties of Te2MoWS2 were obtained from the Materials Project database (MP-ID: mp-1023932, 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_Te2MoWS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35826542
_cell_length_b   3.35826542
_cell_length_c   23.87798100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998859
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2MoWS2
_chemical_formula_sum   'Te2 Mo1 W1 S2'
_cell_volume   233.21598764
_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  0.53042500  1.0
  Te  Te1  1  0.33333300  0.66666700  0.37240800  1.0
  Mo  Mo2  1  0.66666700  0.33333300  0.45142400  1.0
  W  W3  1  0.33333300  0.66666700  0.15043600  1.0
  S  S4  1  0.66666700  0.33333300  0.08682600  1.0
  S  S5  1  0.66666700  0.33333300  0.21408500  1.0

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