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Ce3(FeSi)4

Alexandria ALEX

Alex-ID: agm005708809 · Space group: I-43m (#217)

Basic Information

Formula
Ce3(FeSi)4
Alex-ID
agm005708809
Elements
3
Sites
11
Space group
I-43m (#217)
Crystal system
cubic
Volume
182.30
ų
Cell a
6.1869
Å
Cell b
6.1869
Å
Cell c
6.1869
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(FeSi)4
Ce
3.00 · 27.3%
Fe
4.00 · 36.4%
Si
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-0.6174
eV/atom
Corrected total energy
-80.1354
eV
Raw total energy
-80.1354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0455
eV
DOS at Fermi level
4.4800
Total magnetisation
-0.3465
μB

Additional Information

Prototype ID

A3B4C4_2_spg217

Decomposition

CeFeSi Ce(FeSi)2

Computed at

2023-06-29 22:21:41.338625

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: agm005708809).

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 agm005708809
data_agm005708809
_cell_length_a     6.18690
_cell_length_b     6.18691
_cell_length_c     6.18691
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       182.30496
_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
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 1.00000 0.25619 1.00000 1.00000
  Fe2 Fe 1.00000 1.00000 0.25619 1.00000
  Fe3 Fe 0.25619 0.00000 0.00000 1.00000
  Fe4 Fe 0.74381 0.74381 0.74381 1.00000
  Si1 Si 0.00000 0.61955 0.00000 1.00000
  Si2 Si 0.61955 1.00000 1.00000 1.00000
  Si3 Si 0.00000 0.00000 0.61955 1.00000
  Si4 Si 0.38045 0.38045 0.38045 1.00000
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