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CeFeSi

Alexandria ALEX

Alex-ID: agm003201423 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
CeFeSi
Alex-ID
agm003201423
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
108.74
ų
Cell a
4.0381
Å
Cell b
4.0381
Å
Cell c
6.6683
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeFeSi
Ce
2.00 · 33.3%
Fe
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-0.6079
eV/atom
Corrected total energy
-43.2863
eV
Raw total energy
-43.2863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8353
Total magnetisation
0.6295
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

CeFeSi

Computed at

2021-12-03 05:20:12.388511

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: agm003201423).

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 agm003201423
data_agm003201423
_cell_length_a     4.03814
_cell_length_b     4.03814
_cell_length_c     6.66829
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       108.73674
_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 0.00000 0.50000 0.31190 1.00000
  Ce2 Ce 0.50000 0.00000 0.68810 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.00000 0.50000 0.82219 1.00000
  Si2 Si 0.50000 0.00000 0.17781 1.00000
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