TeMoWSe3
High-Entropy Materials HEAMP-ID: mp-1028544 · Space group: P3m1 (#156)
Basic Information
Formula
TeMoWSe3
MP-ID
mp-1028544
Elements
4
Sites
12
Density
5.6253
g/cm³
Volume
380.36
ų
Cell a
3.3791
Å
Cell b
3.3791
Å
Cell c
38.4645
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P3m1
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 2.30 | 38.4645 | 100.0 | (0,0,0,1) |
| 4.59 | 19.2323 | 27.0 | (0,0,0,2) |
| 6.89 | 12.8215 | 4.6 | (0,0,0,3) |
| 11.50 | 7.6929 | 9.9 | (0,0,0,5) |
| 13.81 | 6.4108 | 1.1 | (0,0,0,6) |
| 30.55 | 2.9264 | 2.4 | (1,0,-1,0) |
| 30.55 | 2.9264 | 1.2 | (1,-1,0,0) |
| 35.93 | 2.4998 | 8.5 | (1,0,-1,8) |
| 38.66 | 2.3290 | 1.1 | (1,0,-1,10) |
| 43.50 | 2.0806 | 3.6 | (1,0,-1,13) |
| 43.50 | 2.0806 | 1.8 | (1,-1,0,13) |
| 45.27 | 2.0030 | 1.5 | (1,0,-1,14) |
| 54.30 | 1.6896 | 1.8 | (2,-1,-1,0) |
Energy Properties
Formation Energy/atom
-0.45750
eV/atom
Energy/atom
-24.75611
eV/atom
Energy above Hull
0.1086
eV/atom
Uncorrected Energy
-6.7328
eV/atom
Volume/atom
31.70
ų
c/a Ratio
11.3830
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2425
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.3298
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.571%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1888
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
0.8962
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1028544
Reference Citation
The crystal structure and related material properties of TeMoWSe3 were obtained from the Materials Project database (MP-ID: mp-1028544, 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_TeMoWSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37911128
_cell_length_b 3.37911128
_cell_length_c 38.46450200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998585
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeMoWSe3
_chemical_formula_sum 'Te2 Mo2 W2 Se6'
_cell_volume 380.36083763
_cell_formula_units_Z 2
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 0.42081400 1.0
Te Te1 1 0.33333300 0.66666700 0.51849800 1.0
Mo Mo2 1 0.00000000 0.00000000 0.46965000 1.0
Mo Mo3 1 0.33333300 0.66666700 0.28179000 1.0
W W4 1 0.00000000 0.00000000 0.09392700 1.0
W W5 1 0.33333300 0.66666700 0.65756000 1.0
Se Se6 1 0.00000000 0.00000000 0.32478400 1.0
Se Se7 1 0.00000000 0.00000000 0.70071900 1.0
Se Se8 1 0.33333300 0.66666700 0.05075300 1.0
Se Se9 1 0.33333300 0.66666700 0.13710200 1.0
Se Se10 1 0.00000000 0.00000000 0.23877700 1.0
Se Se11 1 0.00000000 0.00000000 0.61437400 1.0
