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MoSe

Alexandria ALEX

Alex-ID: agm005478549 · Space group: Cm (#8)

Basic Information

Formula
MoSe
Alex-ID
agm005478549
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
110.97
ų
Cell a
6.3353
Å
Cell b
6.3353
Å
Cell c
6.3160
Å
α angle
65.57
°
β angle
65.57
°
γ angle
28.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoSe
Mo
3.00 · 50.0%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.3829
eV/atom
Formation energy
-0.1260
eV/atom
Corrected total energy
-43.7212
eV
Raw total energy
-43.7212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0774
eV
DOS at Fermi level
4.1727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1766_spg8

Decomposition

MoSe2 Mo

Computed at

2023-03-21 22:00:41.095035

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: agm005478549).

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 agm005478549
data_agm005478549
_cell_length_a     6.33530
_cell_length_b     6.33530
_cell_length_c     6.31604
_cell_angle_alpha  65.56989
_cell_angle_beta   65.56989
_cell_angle_gamma  28.95662
_cell_volume       110.97189
_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 0.04419 0.04419 0.98739 1.00000
  Mo2 Mo 0.34643 0.34643 0.26439 1.00000
  Mo3 Mo 0.42298 0.42298 0.79780 1.00000
  Se1 Se 0.64808 0.64808 0.63471 1.00000
  Se2 Se 0.95714 0.95714 0.43062 1.00000
  Se3 Se 0.74785 0.74785 0.05176 1.00000
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