Te2Mo2WSe4

高熵材料 HEA

MP-ID: mp-1025885 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te2Mo2WSe4

MP-ID

mp-1025885

Elements

Sites

Density

4.9891

g/cm³

Volume

315.12

Å³

Cell a

3.4041

Cell b

3.4041

Cell c

31.4012

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 9)

2θ	d (Å)	I	hkl
2.81	31.4012	100.0	(0,0,0,1)
5.63	15.7006	21.8	(0,0,0,2)
11.27	7.8503	8.4	(0,0,0,4)
30.32	2.9480	2.9	(1,0,-1,0)
34.93	2.5685	4.1	(1,0,-1,6)
36.47	2.4636	5.1	(1,0,-1,7)
42.04	2.1493	1.4	(1,0,-1,10)
44.16	2.0508	4.1	(1,0,-1,11)
53.87	1.7020	1.5	(2,-1,-1,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.41804

eV/atom

Energy/atom

-23.92831

eV/atom

Energy above Hull

0.1356

eV/atom

Uncorrected Energy

-6.5514

eV/atom

Volume/atom

35.01

Å³

c/a Ratio

9.2247

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)

aaacgjyo aaaduejs aaadzbsg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025885

Reference Citation

The crystal structure and related material properties of Te2Mo2WSe4 were obtained from the Materials Project database (MP-ID: mp-1025885, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Te2Mo2WSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.40405466
_cell_length_b   3.40405466
_cell_length_c   31.40123500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001279
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2Mo2WSe4
_chemical_formula_sum   'Te2 Mo2 W1 Se4'
_cell_volume   315.11592706
_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  0.51841500  1.0
  Te  Te1  1  0.33333300  0.66666700  0.63819600  1.0
  Mo  Mo2  1  0.00000000  0.00000000  0.11565300  1.0
  Mo  Mo3  1  0.33333300  0.66666700  0.34696700  1.0
  W  W4  1  0.00000000  0.00000000  0.57832100  1.0
  Se  Se5  1  0.00000000  0.00000000  0.39946500  1.0
  Se  Se6  1  0.33333300  0.66666700  0.06317800  1.0
  Se  Se7  1  0.33333300  0.66666700  0.16814300  1.0
  Se  Se8  1  0.00000000  0.00000000  0.29450300  1.0

Get direct link