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CeSe2

Alexandria ALEX

Alex-ID: agm005242536 · Space group: Imma (#74)

Basic Information

Formula
CeSe2
Alex-ID
agm005242536
Elements
2
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
624.89
ų
Cell a
11.4903
Å
Cell b
11.4903
Å
Cell c
11.4903
Å
α angle
151.64
°
β angle
118.73
°
γ angle
68.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSe2
Ce
4.00 · 33.3%
Se
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3449
eV/atom
Formation energy
-1.3001
eV/atom
Corrected total energy
-67.2614
eV
Raw total energy
-67.2614
eV

Electronic Structure

Indirect band gap
0.7410
eV
Direct band gap
0.8126
eV
DOS at Fermi level
-1.0978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3400_spg74

Decomposition

CeSe2

Computed at

2023-05-06 08:07:24.797160

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: agm005242536).

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 agm005242536
data_agm005242536
_cell_length_a     11.49031
_cell_length_b     11.49031
_cell_length_c     11.49031
_cell_angle_alpha  151.63504
_cell_angle_beta   118.72852
_cell_angle_gamma  68.86299
_cell_volume       624.88746
_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
  Ce1 Ce 0.76379 0.95797 0.97432 1.00000
  Ce2 Ce 0.23621 0.21052 0.19418 1.00000
  Ce3 Ce 0.51635 0.71052 0.97432 1.00000
  Ce4 Ce 0.48365 0.45797 0.19418 1.00000
  Se1 Se 0.52034 0.95635 0.73252 1.00000
  Se2 Se 0.47966 0.21218 0.43601 1.00000
  Se3 Se 0.27617 0.71218 0.73252 1.00000
  Se4 Se 0.72383 0.45635 0.43601 1.00000
  Se5 Se 0.75954 0.83422 0.09376 1.00000
  Se6 Se 0.24046 0.33422 0.07469 1.00000
  Se7 Se 0.00000 0.08418 0.08418 1.00000
  Se8 Se 0.50000 0.58418 0.08418 1.00000
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