Te2MoW3(Se2S)2

高熵材料 HEA

MP-ID: mp-1027001 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te2MoW3(Se2S)2

MP-ID

mp-1027001

Elements

Sites

Density

5.7656

g/cm³

Volume

369.41

Å³

Cell a

3.3448

Cell b

3.3448

Cell c

38.1265

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 8)

2θ	d (Å)	I	hkl
2.32	38.1265	100.0	(0,0,0,1)
4.64	19.0633	4.0	(0,0,0,2)
6.96	12.7089	1.4	(0,0,0,3)
11.61	7.6253	5.7	(0,0,0,5)
13.94	6.3544	1.1	(0,0,0,6)
30.87	2.8967	1.1	(1,0,-1,0)
36.29	2.4753	4.3	(1,0,-1,8)
43.93	2.0609	1.7	(1,0,-1,13)

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Energy Properties

Formation Energy/atom

-0.31453

eV/atom

Energy/atom

-25.67488

eV/atom

Energy above Hull

0.2850

eV/atom

Uncorrected Energy

-6.9951

eV/atom

Volume/atom

30.78

Å³

c/a Ratio

11.3986

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0209

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 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

6.3761

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.764%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1819

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.997

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9426

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacglht aaacysmg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027001

Reference Citation

The crystal structure and related material properties of Te2MoW3(Se2S)2 were obtained from the Materials Project database (MP-ID: mp-1027001, 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_Te2MoW3(Se2S)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34483828
_cell_length_b   3.34483828
_cell_length_c   38.12653800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000549
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2MoW3(Se2S)2
_chemical_formula_sum   'Te2 Mo1 W3 Se4 S2'
_cell_volume   369.40964352
_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  0.33175400  1.0
  Te  Te1  1  0.00000000  0.00000000  0.23172100  1.0
  Mo  Mo2  1  0.00000000  0.00000000  0.09392400  1.0
  W  W3  1  0.00000000  0.00000000  0.46972500  1.0
  W  W4  1  0.33333300  0.66666700  0.28177900  1.0
  W  W5  1  0.33333300  0.66666700  0.65754100  1.0
  Se  Se6  1  0.00000000  0.00000000  0.70148600  1.0
  Se  Se7  1  0.33333300  0.66666700  0.42574800  1.0
  Se  Se8  1  0.33333300  0.66666700  0.51364600  1.0
  Se  Se9  1  0.00000000  0.00000000  0.61358700  1.0
  S  S10  1  0.33333300  0.66666700  0.05414700  1.0
  S  S11  1  0.33333300  0.66666700  0.13368900  1.0

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