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CeSe2

Alexandria ALEX

Alex-ID: agm005474043 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CeSe2
Alex-ID
agm005474043
Elements
2
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
191.84
ų
Cell a
4.0940
Å
Cell b
4.0940
Å
Cell c
13.2161
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSe2
Ce
2.00 · 33.3%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3003
eV/atom
Formation energy
-1.3448
eV/atom
Corrected total energy
-33.8987
eV
Raw total energy
-33.8987
eV

Electronic Structure

Indirect band gap
0.0752
eV
Direct band gap
0.0776
eV
DOS at Fermi level
0.4649
Total magnetisation
0.1967
μB

Additional Information

Prototype ID

AB2_423_spg194

Decomposition

CeSe2

Computed at

2023-03-21 21:13:12.750684

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: agm005474043).

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 agm005474043
data_agm005474043
_cell_length_a     4.09400
_cell_length_b     4.09400
_cell_length_c     13.21607
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       191.83529
_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 0.33333 0.66667 0.25000 1.00000
  Ce2 Ce 0.66667 0.33333 0.75000 1.00000
  Se1 Se 0.33333 0.66667 0.87717 1.00000
  Se2 Se 0.66667 0.33333 0.12283 1.00000
  Se3 Se 0.66667 0.33333 0.37717 1.00000
  Se4 Se 0.33333 0.66667 0.62283 1.00000
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