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Ce(AlSe2)2

Alexandria ALEX

Alex-ID: agm003451692 · Space group: I4/m (#87)

Basic Information

Formula
Ce(AlSe2)2
Alex-ID
agm003451692
Elements
3
Sites
7
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
186.85
ų
Cell a
6.3152
Å
Cell b
6.3152
Å
Cell c
6.3152
Å
α angle
103.61
°
β angle
103.61
°
γ angle
121.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(AlSe2)2
Ce
1.00 · 14.3%
Al
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2444
eV/atom
Formation energy
-0.9206
eV/atom
Corrected total energy
-33.8317
eV
Raw total energy
-33.8317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
11.7429
Total magnetisation
1.9901
μB

Additional Information

Prototype ID

AB2C4_31_spg87

Decomposition

AlSe Ce2Se3 Al2Se3

Computed at

2022-02-15 23:44:12.008656

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: agm003451692).

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 agm003451692
data_agm003451692
_cell_length_a     6.31517
_cell_length_b     6.31517
_cell_length_c     6.31517
_cell_angle_alpha  103.60990
_cell_angle_beta   103.60990
_cell_angle_gamma  121.96356
_cell_volume       186.84919
_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 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.25000 0.75000 0.50000 1.00000
  Al2 Al 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.31052 0.14792 0.45844 1.00000
  Se2 Se 0.85208 0.31052 0.16260 1.00000
  Se3 Se 0.14792 0.68948 0.83740 1.00000
  Se4 Se 0.68948 0.85208 0.54156 1.00000
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