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MoSe2

Alexandria ALEX

Alex-ID: agm005463150 · Space group: Cmcm (#63)

Basic Information

Formula
MoSe2
Alex-ID
agm005463150
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
120.19
ų
Cell a
7.5010
Å
Cell b
7.5010
Å
Cell c
5.0383
Å
α angle
90.00
°
β angle
90.00
°
γ angle
154.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoSe2
Mo
2.00 · 33.3%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4566
eV/atom
Formation energy
-0.2220
eV/atom
Corrected total energy
-36.9568
eV
Raw total energy
-36.9568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1122
eV
DOS at Fermi level
5.0611
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3_spg63

Decomposition

MoSe2

Computed at

2023-03-21 21:15:22.996994

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: agm005463150).

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 agm005463150
data_agm005463150
_cell_length_a     7.50102
_cell_length_b     7.50102
_cell_length_c     5.03832
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.91494
_cell_volume       120.18635
_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 0.79177 0.20823 0.75000 1.00000
  Mo2 Mo 0.20823 0.79177 0.25000 1.00000
  Se1 Se 0.15333 0.84667 0.75000 1.00000
  Se2 Se 0.42511 0.57489 0.75000 1.00000
  Se3 Se 0.57489 0.42511 0.25000 1.00000
  Se4 Se 0.84667 0.15333 0.25000 1.00000
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