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CeFe3Si5

Alexandria ALEX

Alex-ID: agm072455367 · Space group: P6/mmm (#191)

Basic Information

Formula
CeFe3Si5
Alex-ID
agm072455367
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
131.23
ų
Cell a
5.1042
Å
Cell b
5.1042
Å
Cell c
5.8162
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeFe3Si5
Ce
1.00 · 11.1%
Fe
3.00 · 33.3%
Si
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3072
eV/atom
Formation energy
-0.2731
eV/atom
Corrected total energy
-60.8949
eV
Raw total energy
-60.8949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
11.4195
Total magnetisation
2.5554
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

CeFeSi3 FeSi

Computed at

2024-09-24 20:23:36.253016

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: agm072455367).

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 agm072455367
data_agm072455367
_cell_length_a     5.10420
_cell_length_b     5.10420
_cell_length_c     5.81620
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       131.22775
_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 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Si2 Si 0.66667 0.33333 0.80062 1.00000
  Si3 Si 0.33333 0.66667 0.19938 1.00000
  Si4 Si 0.33333 0.66667 0.80062 1.00000
  Si5 Si 0.66667 0.33333 0.19938 1.00000
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