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Ce4SiSe2

Alexandria ALEX

Alex-ID: agm003458041 · Space group: I4_1/amd (#141)

Basic Information

Formula
Ce4SiSe2
Alex-ID
agm003458041
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
394.49
ų
Cell a
8.0028
Å
Cell b
8.0028
Å
Cell c
8.0052
Å
α angle
108.68
°
β angle
108.65
°
γ angle
111.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4SiSe2
Ce
8.00 · 57.1%
Si
2.00 · 14.3%
Se
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1942
eV/atom
Formation energy
-1.0525
eV/atom
Corrected total energy
-87.0144
eV
Raw total energy
-87.0144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
52.2426
Total magnetisation
11.4283
μB

Additional Information

Prototype ID

AB2C4_1125_spg15

Decomposition

Ce5Si3 Ce CeSe

Computed at

2022-03-01 03:31:17.019646

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: agm003458041).

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 agm003458041
data_agm003458041
_cell_length_a     8.00281
_cell_length_b     8.00280
_cell_length_c     8.00522
_cell_angle_alpha  108.68257
_cell_angle_beta   108.64872
_cell_angle_gamma  111.08301
_cell_volume       394.49159
_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 0.94059 0.25286 0.31227 1.00000
  Ce2 Ce 0.30921 0.49714 0.18754 1.00000
  Ce3 Ce 0.94059 0.62833 0.68772 1.00000
  Ce4 Ce 0.74724 0.05921 0.68761 1.00000
  Ce5 Ce 0.37161 0.05964 0.31239 1.00000
  Ce6 Ce 0.30959 0.12168 0.81245 1.00000
  Ce7 Ce 0.50275 0.69055 0.81217 1.00000
  Ce8 Ce 0.87840 0.69059 0.18784 1.00000
  Si1 Si 0.25008 0.75008 0.50001 1.00000
  Si2 Si 0.99993 0.99993 0.00001 1.00000
  Se1 Se 0.62517 0.37500 0.75017 1.00000
  Se2 Se 0.62484 0.87500 0.24984 1.00000
  Se3 Se 0.62501 0.37512 0.25012 1.00000
  Se4 Se 0.12499 0.37487 0.74986 1.00000
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