Te2Mo3W(SeS2)2

高熵材料 HEA

MP-ID: mp-1026917 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te2Mo3W(SeS2)2

MP-ID

mp-1026917

Elements

Sites

Density

4.7322

g/cm³

Volume

355.48

Å³

Cell a

3.3055

Cell b

3.3055

Cell c

37.5676

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 21)

2θ	d (Å)	I	hkl
2.35	37.5676	100.0	(0,0,0,1)
4.70	18.7838	41.4	(0,0,0,2)
7.06	12.5225	5.2	(0,0,0,3)
11.78	7.5135	13.2	(0,0,0,5)
14.15	6.2613	3.1	(0,0,0,6)
21.29	4.1742	1.0	(0,0,0,9)
31.25	2.8626	4.4	(1,0,-1,0)
31.34	2.8543	2.3	(1,0,-1,1)
33.50	2.6750	1.7	(1,0,-1,5)
36.77	2.4443	7.3	(1,0,-1,8)
36.77	2.4443	3.7	(1,-1,0,8)
38.12	2.3608	1.1	(1,0,-1,9)
39.58	2.2769	2.0	(1,0,-1,10)
44.55	2.0337	5.6	(1,0,-1,13)
46.38	1.9577	1.9	(1,0,-1,14)
55.61	1.6527	1.0	(1,1,-2,0)
55.61	1.6527	2.0	(2,-1,-1,0)
57.06	1.6141	1.3	(2,-1,-1,5)
68.54	1.3691	1.1	(2,0,-2,8)
73.89	1.2826	1.2	(2,0,-2,13)
78.85	1.2140	1.0	(2,-1,-1,21)

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Energy Properties

Formation Energy/atom

-0.57187

eV/atom

Energy/atom

-20.66999

eV/atom

Energy above Hull

0.1549

eV/atom

Uncorrected Energy

-6.8813

eV/atom

Volume/atom

29.62

Å³

c/a Ratio

11.3653

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

S · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.5171

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

12.6132

J/mol·K

Ω Parameter

4.5789

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.524%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2080

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.758

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9426

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacglec aaacyiil aaadukhd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026917

Reference Citation

The crystal structure and related material properties of Te2Mo3W(SeS2)2 were obtained from the Materials Project database (MP-ID: mp-1026917, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Te2Mo3W(SeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.30546778
_cell_length_b   3.30546778
_cell_length_c   37.56760300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999550
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2Mo3W(SeS2)2
_chemical_formula_sum   'Te2 Mo3 W1 Se2 S4'
_cell_volume   355.47576084
_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  0.70838600  1.0
  Te  Te1  1  0.00000000  0.00000000  0.60672600  1.0
  Mo  Mo2  1  0.00000000  0.00000000  0.09390700  1.0
  Mo  Mo3  1  0.33333300  0.66666700  0.28180100  1.0
  Mo  Mo4  1  0.33333300  0.66666700  0.65756100  1.0
  W  W5  1  0.00000000  0.00000000  0.46963700  1.0
  Se  Se6  1  0.33333300  0.66666700  0.04927200  1.0
  Se  Se7  1  0.33333300  0.66666700  0.13857100  1.0
  S  S8  1  0.00000000  0.00000000  0.32248000  1.0
  S  S9  1  0.33333300  0.66666700  0.42885800  1.0
  S  S10  1  0.33333300  0.66666700  0.51043700  1.0
  S  S11  1  0.00000000  0.00000000  0.24111100  1.0

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