Te2Mo2WS4

高熵材料 HEA

MP-ID: mp-1026015 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te2Mo2WS4

MP-ID

mp-1026015

Elements

Sites

Density

4.3664

g/cm³

Volume

288.72

Å³

Cell a

3.3054

Cell b

3.3054

Cell c

30.5133

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
2.90	30.5133	100.0	(0,0,0,1)
5.79	15.2566	25.5	(0,0,0,2)
8.69	10.1711	1.3	(0,0,0,3)
11.60	7.6283	7.8	(0,0,0,4)
14.51	6.1027	1.2	(0,0,0,5)
31.25	2.8626	1.5	(1,0,-1,0)
31.81	2.8135	1.0	(1,0,-1,2)
36.00	2.4945	1.3	(1,-1,0,6)
36.00	2.4945	2.7	(1,0,-1,6)
37.59	2.3928	4.5	(1,0,-1,7)
39.35	2.2895	1.1	(1,0,-1,8)
41.28	2.1872	1.3	(1,0,-1,9)
45.54	1.9921	2.6	(1,0,-1,11)
55.61	1.6527	1.1	(2,-1,-1,0)

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Energy Properties

Formation Energy/atom

-0.59872

eV/atom

Energy/atom

-21.31898

eV/atom

Energy above Hull

0.1203

eV/atom

Uncorrected Energy

-6.9200

eV/atom

Volume/atom

32.08

Å³

c/a Ratio

9.2313

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 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

2.6662

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.682%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2131

smaller = more stable mixing

VEC

5.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

5.507

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadeews aaadqdnp aaaduoeh aaaeplrw aaafayiu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026015

Reference Citation

The crystal structure and related material properties of Te2Mo2WS4 were obtained from the Materials Project database (MP-ID: mp-1026015, 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_Te2Mo2WS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.30542250
_cell_length_b   3.30542250
_cell_length_c   30.51326700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001002
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2Mo2WS4
_chemical_formula_sum   'Te2 Mo2 W1 S4'
_cell_volume   288.71759753
_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  0.51520900  1.0
  Te  Te1  1  0.33333300  0.66666700  0.64144400  1.0
  Mo  Mo2  1  0.00000000  0.00000000  0.11564900  1.0
  Mo  Mo3  1  0.33333300  0.66666700  0.34695100  1.0
  W  W4  1  0.00000000  0.00000000  0.57835000  1.0
  S  S5  1  0.00000000  0.00000000  0.39707700  1.0
  S  S6  1  0.33333300  0.66666700  0.06549400  1.0
  S  S7  1  0.33333300  0.66666700  0.16582000  1.0
  S  S8  1  0.00000000  0.00000000  0.29684700  1.0

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