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CeSe2

Alexandria ALEX

Alex-ID: agm005246117 · Space group: I4_122 (#98)

Basic Information

Formula
CeSe2
Alex-ID
agm005246117
Elements
2
Sites
12
Space group
I4_122 (#98)
Crystal system
tetragonal
Volume
334.90
ų
Cell a
8.0121
Å
Cell b
8.0121
Å
Cell c
8.0121
Å
α angle
124.62
°
β angle
124.61
°
γ angle
82.18
°

Composition

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

Energy & Stability

Energy above hull
0.1006
eV/atom
Formation energy
-1.5445
eV/atom
Corrected total energy
-70.1938
eV
Raw total energy
-70.1937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
20.2563
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB2_3401_spg98

Decomposition

CeSe2

Computed at

2023-05-06 06:30:13.336189

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: agm005246117).

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 agm005246117
data_agm005246117
_cell_length_a     8.01208
_cell_length_b     8.01208
_cell_length_c     8.01208
_cell_angle_alpha  124.61615
_cell_angle_beta   124.60772
_cell_angle_gamma  82.18179
_cell_volume       334.89973
_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 0.92407 0.17407 0.75000 1.00000
  Ce2 Ce 0.57593 0.32593 0.25000 1.00000
  Ce3 Ce 0.32591 0.57591 0.75000 1.00000
  Ce4 Ce 0.17409 0.92409 0.25000 1.00000
  Se1 Se 0.21178 0.28822 0.25000 1.00000
  Se2 Se 0.53822 0.96178 0.25000 1.00000
  Se3 Se 0.96178 0.21178 0.42356 1.00000
  Se4 Se 0.28822 0.53822 0.07644 1.00000
  Se5 Se 0.75000 0.55807 0.80807 1.00000
  Se6 Se 0.25000 0.94193 0.69193 1.00000
  Se7 Se 0.94207 0.75000 0.69207 1.00000
  Se8 Se 0.55793 0.25000 0.80793 1.00000
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