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CSe2

Alexandria ALEX

Alex-ID: agm005503497 · Space group: C2/m (#12)

Basic Information

Formula
CSe2
Alex-ID
agm005503497
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
452.17
ų
Cell a
7.6267
Å
Cell b
7.6267
Å
Cell c
8.8092
Å
α angle
76.81
°
β angle
76.81
°
γ angle
107.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CSe2
C
3.00 · 33.3%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.6770
eV/atom
Formation energy
0.6770
eV/atom
Corrected total energy
-42.5224
eV
Raw total energy
-42.5224
eV

Electronic Structure

Indirect band gap
2.3698
eV
Direct band gap
2.4091
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2278_spg12

Decomposition

Se C

Computed at

2023-03-19 13:16:42.577823

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: agm005503497).

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 agm005503497
data_agm005503497
_cell_length_a     7.62668
_cell_length_b     7.62668
_cell_length_c     8.80916
_cell_angle_alpha  76.81425
_cell_angle_beta   76.81425
_cell_angle_gamma  107.11025
_cell_volume       452.17425
_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
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.80373 0.19627 0.50000 1.00000
  C3 C 0.19627 0.80373 0.50000 1.00000
  Se1 Se 0.64942 0.04281 0.68805 1.00000
  Se2 Se 0.19110 0.19110 0.85647 1.00000
  Se3 Se 0.04281 0.64942 0.68805 1.00000
  Se4 Se 0.95719 0.35058 0.31195 1.00000
  Se5 Se 0.80890 0.80890 0.14353 1.00000
  Se6 Se 0.35058 0.95719 0.31195 1.00000
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