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CeSe2

Alexandria ALEX

Alex-ID: agm005509818 · Space group: Pmmn (#59)

Basic Information

Formula
CeSe2
Alex-ID
agm005509818
Elements
2
Sites
12
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
322.65
ų
Cell a
5.3710
Å
Cell b
5.5094
Å
Cell c
10.9035
Å
α angle
89.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.1426
eV/atom
Formation energy
-1.5024
eV/atom
Corrected total energy
-69.6892
eV
Raw total energy
-69.6892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
21.5977
Total magnetisation
2.4409
μB

Additional Information

Prototype ID

AB2_2114_spg11

Decomposition

CeSe2

Computed at

2023-05-17 07:04:08

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: agm005509818).

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 agm005509818
data_agm005509818
_cell_length_a     5.37103
_cell_length_b     5.50943
_cell_length_c     10.90345
_cell_angle_alpha  89.94288
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       322.64772
_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 0.25000 0.75088 0.86403 1.00000
  Ce2 Ce 0.75000 0.24912 0.13597 1.00000
  Ce3 Ce 0.75000 0.25030 0.63849 1.00000
  Ce4 Ce 0.25000 0.74970 0.36151 1.00000
  Se1 Se 0.25000 0.25050 0.93441 1.00000
  Se2 Se 0.75000 0.74950 0.06559 1.00000
  Se3 Se 0.75000 0.75040 0.75162 1.00000
  Se4 Se 0.25000 0.24960 0.24838 1.00000
  Se5 Se 0.25000 0.49793 0.61009 1.00000
  Se6 Se 0.75000 0.50207 0.38991 1.00000
  Se7 Se 0.25000 0.00325 0.61006 1.00000
  Se8 Se 0.75000 0.99675 0.38994 1.00000
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