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Mo2WSe6

Alexandria ALEX

Alex-ID: agm005689740 · Space group: C2/m (#12)

Basic Information

Formula
Mo2WSe6
Alex-ID
agm005689740
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.96
ų
Cell a
3.3287
Å
Cell b
7.3638
Å
Cell c
10.5216
Å
α angle
120.70
°
β angle
90.00
°
γ angle
103.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo2WSe6
Mo
2.00 · 22.2%
W
1.00 · 11.1%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2131
eV/atom
Formation energy
-0.4265
eV/atom
Corrected total energy
-59.3972
eV
Raw total energy
-59.3972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0343
eV
DOS at Fermi level
3.6381
Total magnetisation
0.8405
μB

Additional Information

Prototype ID

AB2C6_1739_spg12

Decomposition

MoWSe4 MoSe2

Computed at

2023-07-09 12:58:24.557527

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005689740).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005689740
data_agm005689740
_cell_length_a     3.32866
_cell_length_b     7.36385
_cell_length_c     10.52156
_cell_angle_alpha  120.69953
_cell_angle_beta   90.00000
_cell_angle_gamma  103.06250
_cell_volume       213.96074
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mo1 Mo 0.69296 0.38592 0.87472 1.00000
  Mo2 Mo 0.30704 0.61408 0.12528 1.00000
  W1 W 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.02309 0.04618 0.75654 1.00000
  Se2 Se 0.66305 0.32609 0.08971 1.00000
  Se3 Se 0.33695 0.67391 0.91029 1.00000
  Se4 Se 0.65800 0.31600 0.59464 1.00000
  Se5 Se 0.34200 0.68400 0.40536 1.00000
  Se6 Se 0.97691 0.95382 0.24346 1.00000
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