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CSe

Alexandria ALEX

Alex-ID: agm004448990 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
CSe
Alex-ID
agm004448990
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
632.60
ų
Cell a
4.5538
Å
Cell b
12.3317
Å
Cell c
11.2652
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CSe
C
16.00 · 50.0%
Se
16.00 · 50.0%

Energy & Stability

Energy above hull
1.7906
eV/atom
Formation energy
1.7906
eV/atom
Corrected total energy
-146.1331
eV
Raw total energy
-146.1331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2445_spg70

Decomposition

Se C

Computed at

2022-05-29 17:00:22.229302

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: agm004448990).

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 agm004448990
data_agm004448990
_cell_length_a     4.55375
_cell_length_b     12.33170
_cell_length_c     11.26519
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       632.60265
_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 0.32964 0.00000 1.00000
  C2 C 0.00000 0.67036 0.00000 1.00000
  C3 C 0.25000 0.42036 0.25000 1.00000
  C4 C 0.25000 0.07964 0.25000 1.00000
  C5 C 0.00000 0.82964 0.50000 1.00000
  C6 C 0.00000 0.17036 0.50000 1.00000
  C7 C 0.25000 0.92036 0.75000 1.00000
  C8 C 0.25000 0.57964 0.75000 1.00000
  C9 C 0.50000 0.32964 0.50000 1.00000
  C10 C 0.50000 0.67036 0.50000 1.00000
  C11 C 0.75000 0.42036 0.75000 1.00000
  C12 C 0.75000 0.07964 0.75000 1.00000
  C13 C 0.50000 0.82964 0.00000 1.00000
  C14 C 0.50000 0.17036 0.00000 1.00000
  C15 C 0.75000 0.92036 0.25000 1.00000
  C16 C 0.75000 0.57964 0.25000 1.00000
  Se1 Se 0.00000 0.00000 0.35214 1.00000
  Se2 Se 0.00000 0.00000 0.64786 1.00000
  Se3 Se 0.25000 0.75000 0.89786 1.00000
  Se4 Se 0.25000 0.75000 0.60214 1.00000
  Se5 Se 0.00000 0.50000 0.85214 1.00000
  Se6 Se 0.00000 0.50000 0.14786 1.00000
  Se7 Se 0.25000 0.25000 0.39786 1.00000
  Se8 Se 0.25000 0.25000 0.10214 1.00000
  Se9 Se 0.50000 0.00000 0.85214 1.00000
  Se10 Se 0.50000 0.00000 0.14786 1.00000
  Se11 Se 0.75000 0.75000 0.39786 1.00000
  Se12 Se 0.75000 0.75000 0.10214 1.00000
  Se13 Se 0.50000 0.50000 0.35214 1.00000
  Se14 Se 0.50000 0.50000 0.64786 1.00000
  Se15 Se 0.75000 0.25000 0.89786 1.00000
  Se16 Se 0.75000 0.25000 0.60214 1.00000
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