Te2Mo2WS4

高熵材料 HEA

MP-ID: mp-1025926 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te2Mo2WS4

MP-ID

mp-1025926

Elements

Sites

Density

4.4163

g/cm³

Volume

285.45

Å³

Cell a

3.3000

Cell b

3.3000

Cell c

30.2671

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 20)

2θ	d (Å)	I	hkl
2.92	30.2671	100.0	(0,0,0,1)
5.84	15.1336	43.6	(0,0,0,2)
11.70	7.5668	13.5	(0,0,0,4)
14.63	6.0534	3.3	(0,0,0,5)
31.30	2.8579	3.9	(1,0,-1,0)
31.44	2.8453	3.2	(1,0,-1,1)
31.87	2.8083	1.9	(1,0,-1,2)
32.56	2.7497	1.0	(1,0,-1,3)
33.52	2.6736	2.5	(1,0,-1,4)
36.12	2.4866	6.7	(1,0,-1,6)
37.73	2.3842	7.4	(1,0,-1,7)
39.52	2.2804	1.3	(1,0,-1,8)
41.46	2.1778	2.2	(1,0,-1,9)
43.55	2.0780	2.2	(1,0,-1,10)
45.78	1.9822	4.4	(1,0,-1,11)
55.71	1.6500	2.8	(2,-1,-1,0)
56.07	1.6403	1.2	(2,-1,-1,2)
57.14	1.6121	1.4	(2,-1,-1,4)
69.25	1.3568	1.2	(2,0,-2,7)
79.14	1.2102	1.5	(2,-1,-1,17)

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Energy Properties

Formation Energy/atom

-0.64856

eV/atom

Energy/atom

-21.36882

eV/atom

Energy above Hull

0.0705

eV/atom

Uncorrected Energy

-6.9698

eV/atom

Volume/atom

31.72

Å³

c/a Ratio

9.1718

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 (4)

aaadqdnk aaadvcoo aaaebxxo aaaepmfc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025926

Reference Citation

The crystal structure and related material properties of Te2Mo2WS4 were obtained from the Materials Project database (MP-ID: mp-1025926, 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   3.30001987
_cell_length_b   3.30001987
_cell_length_c   30.26710600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999734
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2Mo2WS4
_chemical_formula_sum   'Te2 Mo2 W1 S4'
_cell_volume   285.45302527
_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  0.05235200  1.0
  Te  Te1  1  0.33333300  0.66666700  0.17887500  1.0
  Mo  Mo2  1  0.00000000  0.00000000  0.11559100  1.0
  Mo  Mo3  1  0.33333300  0.66666700  0.34704900  1.0
  W  W4  1  0.00000000  0.00000000  0.57831200  1.0
  S  S5  1  0.00000000  0.00000000  0.39755300  1.0
  S  S6  1  0.33333300  0.66666700  0.52757500  1.0
  S  S7  1  0.33333300  0.66666700  0.62903700  1.0
  S  S8  1  0.00000000  0.00000000  0.29649600  1.0

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