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MoSe2

Alexandria ALEX

Alex-ID: agm005463145 · Space group: C2/m (#12)

Basic Information

Formula
MoSe2
Alex-ID
agm005463145
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.67
ų
Cell a
6.0975
Å
Cell b
6.0975
Å
Cell c
7.3080
Å
α angle
77.80
°
β angle
77.80
°
γ angle
30.53
°

Composition

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

Energy & Stability

Energy above hull
0.2400
eV/atom
Formation energy
-0.4386
eV/atom
Corrected total energy
-38.2564
eV
Raw total energy
-38.2564
eV

Electronic Structure

Indirect band gap
0.0392
eV
Direct band gap
0.2072
eV
DOS at Fermi level
1.3757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_338_spg8

Decomposition

MoSe2

Computed at

2023-03-21 21:20:31.753749

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: agm005463145).

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 agm005463145
data_agm005463145
_cell_length_a     6.09751
_cell_length_b     6.09751
_cell_length_c     7.30796
_cell_angle_alpha  77.79901
_cell_angle_beta   77.79901
_cell_angle_gamma  30.52957
_cell_volume       134.66968
_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 0.12767 0.12767 0.45160 1.00000
  Mo2 Mo 0.87233 0.87233 0.54840 1.00000
  Se1 Se 0.48544 0.48544 0.71771 1.00000
  Se2 Se 0.77586 0.77586 0.25694 1.00000
  Se3 Se 0.51456 0.51456 0.28229 1.00000
  Se4 Se 0.22414 0.22414 0.74306 1.00000
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