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Mo2Se

Alexandria ALEX

Alex-ID: agm005463215 · Space group: C2/m (#12)

Basic Information

Formula
Mo2Se
Alex-ID
agm005463215
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
99.22
ų
Cell a
4.7905
Å
Cell b
4.7905
Å
Cell c
7.4506
Å
α angle
70.66
°
β angle
70.66
°
γ angle
38.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo2Se
Mo
4.00 · 66.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4026
eV/atom
Formation energy
0.0633
eV/atom
Corrected total energy
-49.9259
eV
Raw total energy
-49.9259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0422
eV
DOS at Fermi level
4.4044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3147_spg12

Decomposition

MoSe2 Mo

Computed at

2023-03-21 21:57:07.332125

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: agm005463215).

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 agm005463215
data_agm005463215
_cell_length_a     4.79051
_cell_length_b     4.79051
_cell_length_c     7.45061
_cell_angle_alpha  70.66174
_cell_angle_beta   70.66174
_cell_angle_gamma  38.28568
_cell_volume       99.21719
_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 0.00701 0.00701 0.72725 1.00000
  Mo2 Mo 0.35012 0.35012 0.05228 1.00000
  Mo3 Mo 0.64988 0.64988 0.94772 1.00000
  Mo4 Mo 0.99299 0.99299 0.27275 1.00000
  Se1 Se 0.68695 0.68695 0.34758 1.00000
  Se2 Se 0.31305 0.31305 0.65242 1.00000
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