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CSe3

Alexandria ALEX

Alex-ID: agm005489871 · Space group: Pmmn (#59)

Basic Information

Formula
CSe3
Alex-ID
agm005489871
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
180.40
ų
Cell a
3.1286
Å
Cell b
6.9401
Å
Cell c
8.3086
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CSe3
C
2.00 · 25.0%
Se
6.00 · 75.0%

Energy & Stability

Energy above hull
0.9828
eV/atom
Formation energy
0.9828
eV/atom
Corrected total energy
-31.5286
eV
Raw total energy
-31.5286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0453
eV
DOS at Fermi level
3.0517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1339_spg59

Decomposition

Se C

Computed at

2023-03-18 16:59:26.405308

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: agm005489871).

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 agm005489871
data_agm005489871
_cell_length_a     3.12861
_cell_length_b     6.94009
_cell_length_c     8.30856
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.40235
_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 0.63835 0.00000 1.00000
  C2 C 0.50000 0.36165 0.50000 1.00000
  Se1 Se 0.50000 0.46944 0.00000 1.00000
  Se2 Se 0.00000 0.53056 0.50000 1.00000
  Se3 Se 0.00000 0.12000 0.29009 1.00000
  Se4 Se 0.00000 0.12000 0.70991 1.00000
  Se5 Se 0.50000 0.88000 0.79009 1.00000
  Se6 Se 0.50000 0.88000 0.20991 1.00000
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