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CSe2

Alexandria ALEX

Alex-ID: agm005474267 · Space group: C2/m (#12)

Basic Information

Formula
CSe2
Alex-ID
agm005474267
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.69
ų
Cell a
5.2147
Å
Cell b
5.2147
Å
Cell c
11.0289
Å
α angle
62.38
°
β angle
62.38
°
γ angle
33.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CSe2
C
2.00 · 33.3%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5645
eV/atom
Formation energy
0.5645
eV/atom
Corrected total energy
-29.0232
eV
Raw total energy
-29.0232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0434
eV
DOS at Fermi level
2.2816
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3255_spg12

Decomposition

Se C

Computed at

2023-03-19 09:16:31.235653

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: agm005474267).

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 agm005474267
data_agm005474267
_cell_length_a     5.21471
_cell_length_b     5.21471
_cell_length_c     11.02890
_cell_angle_alpha  62.38117
_cell_angle_beta   62.38117
_cell_angle_gamma  33.73043
_cell_volume       145.69191
_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 0.93512 0.93512 0.56067 1.00000
  C2 C 0.06488 0.06488 0.43933 1.00000
  Se1 Se 0.57385 0.57385 0.05292 1.00000
  Se2 Se 0.31950 0.31950 0.66938 1.00000
  Se3 Se 0.68050 0.68050 0.33062 1.00000
  Se4 Se 0.42615 0.42615 0.94708 1.00000
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