Te2Mo2WSe4

高熵材料 HEA

MP-ID: mp-1025668 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te2Mo2WSe4

MP-ID

mp-1025668

Elements

Sites

Density

5.0037

g/cm³

Volume

314.19

Å³

Cell a

3.3984

Cell b

3.3984

Cell c

31.4139

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 13)

2θ	d (Å)	I	hkl
2.81	31.4139	100.0	(0,0,0,1)
5.63	15.7069	26.3	(0,0,0,2)
11.27	7.8535	10.3	(0,0,0,4)
14.10	6.2828	1.6	(0,0,0,5)
30.37	2.9431	2.3	(1,0,-1,0)
30.37	2.9431	1.2	(1,-1,0,0)
32.49	2.7559	1.1	(1,0,-1,4)
34.97	2.5655	4.7	(1,0,-1,6)
36.51	2.4611	6.0	(1,0,-1,7)
40.07	2.2500	1.4	(1,0,-1,9)
42.07	2.1478	2.5	(1,0,-1,10)
44.19	2.0495	4.9	(1,0,-1,11)
53.96	1.6992	1.8	(2,-1,-1,0)

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Energy Properties

Formation Energy/atom

-0.44498

eV/atom

Energy/atom

-23.95525

eV/atom

Energy above Hull

0.1087

eV/atom

Uncorrected Energy

-6.5783

eV/atom

Volume/atom

34.91

Å³

c/a Ratio

9.2438

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Se · 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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.436%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1991

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacgkbb aaaduejg aaadyvbe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025668

Reference Citation

The crystal structure and related material properties of Te2Mo2WSe4 were obtained from the Materials Project database (MP-ID: mp-1025668, 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_Te2Mo2WSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39838324
_cell_length_b   3.39838324
_cell_length_c   31.41386700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998523
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2Mo2WSe4
_chemical_formula_sum   'Te2 Mo2 W1 Se4'
_cell_volume   314.19321619
_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  0.05604100  1.0
  Te  Te1  1  0.33333300  0.66666700  0.17528200  1.0
  Mo  Mo2  1  0.00000000  0.00000000  0.11564600  1.0
  Mo  Mo3  1  0.33333300  0.66666700  0.34699700  1.0
  W  W4  1  0.00000000  0.00000000  0.57829900  1.0
  Se  Se5  1  0.00000000  0.00000000  0.39948300  1.0
  Se  Se6  1  0.33333300  0.66666700  0.52563500  1.0
  Se  Se7  1  0.33333300  0.66666700  0.63096100  1.0
  Se  Se8  1  0.00000000  0.00000000  0.29449700  1.0

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