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Ce2SiSe

Alexandria ALEX

Alex-ID: agm003613634 · Space group: I4_1/amd (#141)

Basic Information

Formula
Ce2SiSe
Alex-ID
agm003613634
Elements
3
Sites
16
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
419.72
ų
Cell a
5.9338
Å
Cell b
5.9337
Å
Cell c
11.9206
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2SiSe
Ce
8.00 · 50.0%
Si
4.00 · 25.0%
Se
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-1.2205
eV/atom
Corrected total energy
-102.6533
eV
Raw total energy
-102.6533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
39.0831
Total magnetisation
5.2947
μB

Additional Information

Prototype ID

ABC2_7597_spg74

Decomposition

Ce4SiSe3 CeSi

Computed at

2022-04-29 18:11:09.831408

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: agm003613634).

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 agm003613634
data_agm003613634
_cell_length_a     5.93376
_cell_length_b     5.93374
_cell_length_c     11.92065
_cell_angle_alpha  89.99887
_cell_angle_beta   90.00001
_cell_angle_gamma  89.99999
_cell_volume       419.71849
_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 0.74957 0.00002 0.87694 1.00000
  Ce2 Ce 0.25043 0.99998 0.12306 1.00000
  Ce3 Ce 0.74957 0.49998 0.62306 1.00000
  Ce4 Ce 0.25043 0.50002 0.37694 1.00000
  Ce5 Ce 0.75043 0.50008 0.12696 1.00000
  Ce6 Ce 0.24957 0.49992 0.87304 1.00000
  Ce7 Ce 0.75043 0.99993 0.37305 1.00000
  Ce8 Ce 0.24957 0.00007 0.62695 1.00000
  Si1 Si 0.24954 0.50009 0.62498 1.00000
  Si2 Si 0.75046 0.49991 0.37502 1.00000
  Si3 Si 0.24954 0.99991 0.87501 1.00000
  Si4 Si 0.75046 0.00009 0.12499 1.00000
  Se1 Se 0.25044 0.00003 0.37501 1.00000
  Se2 Se 0.74956 0.99997 0.62499 1.00000
  Se3 Se 0.25044 0.49997 0.12499 1.00000
  Se4 Se 0.74956 0.50003 0.87501 1.00000
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