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CeSe2

Alexandria ALEX

Alex-ID: agm005254255 · Space group: I4/m (#87)

Basic Information

Formula
CeSe2
Alex-ID
agm005254255
Elements
2
Sites
12
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
437.87
ų
Cell a
9.1788
Å
Cell b
9.1788
Å
Cell c
9.1788
Å
α angle
95.66
°
β angle
95.66
°
γ angle
143.39
°

Composition

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

Energy & Stability

Energy above hull
0.2318
eV/atom
Formation energy
-1.4132
eV/atom
Corrected total energy
-68.6185
eV
Raw total energy
-68.6185
eV

Electronic Structure

Indirect band gap
0.3346
eV
Direct band gap
0.3520
eV
DOS at Fermi level
-1.3172
Total magnetisation
0.6341
μB

Additional Information

Prototype ID

AB2_255_spg139

Decomposition

CeSe2

Computed at

2023-05-06 01:29:40.386944

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: agm005254255).

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 agm005254255
data_agm005254255
_cell_length_a     9.17879
_cell_length_b     9.17879
_cell_length_c     9.17879
_cell_angle_alpha  95.66211
_cell_angle_beta   95.66211
_cell_angle_gamma  143.38648
_cell_volume       437.87300
_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 0.98719 0.68913 0.67632 1.00000
  Ce2 Ce 0.01281 0.31087 0.32368 1.00000
  Ce3 Ce 0.31087 0.98719 0.29805 1.00000
  Ce4 Ce 0.68913 0.01281 0.70195 1.00000
  Se1 Se 0.84679 0.49153 0.33832 1.00000
  Se2 Se 0.15321 0.50847 0.66168 1.00000
  Se3 Se 0.50847 0.84679 0.35526 1.00000
  Se4 Se 0.49153 0.15321 0.64474 1.00000
  Se5 Se 0.82938 0.84357 0.67295 1.00000
  Se6 Se 0.17062 0.15643 0.32705 1.00000
  Se7 Se 0.15643 0.82938 0.98581 1.00000
  Se8 Se 0.84357 0.17062 0.01419 1.00000
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