Navigation

HEAS Data Platform · Materials Science Database

Mo3Se5

Alexandria ALEX

Alex-ID: agm005500545 · Space group: Cmmm (#65)

Basic Information

Formula
Mo3Se5
Alex-ID
agm005500545
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
138.28
ų
Cell a
5.7539
Å
Cell b
5.7539
Å
Cell c
4.4437
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo3Se5
Mo
3.00 · 37.5%
Se
5.00 · 62.5%

Energy & Stability

Energy above hull
0.9190
eV/atom
Formation energy
0.2828
eV/atom
Corrected total energy
-47.6836
eV
Raw total energy
-47.6836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
6.8288
Total magnetisation
1.0682
μB

Additional Information

Prototype ID

A3B5_1_spg65

Decomposition

MoSe2 Mo

Computed at

2023-03-19 04:00:54.157839

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: agm005500545).

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 agm005500545
data_agm005500545
_cell_length_a     5.75393
_cell_length_b     5.75393
_cell_length_c     4.44367
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.96651
_cell_volume       138.27663
_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 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.72588 0.27412 0.50000 1.00000
  Mo3 Mo 0.27412 0.72588 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.50000 0.00000 1.00000
  Se3 Se 0.50000 0.00000 0.00000 1.00000
  Se4 Se 0.27652 0.27652 0.50000 1.00000
  Se5 Se 0.72348 0.72348 0.50000 1.00000
Get direct link