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Ce3Si4

Alexandria ALEX

Alex-ID: agm005534026 · Space group: Immm (#71)

Basic Information

Formula
Ce3Si4
Alex-ID
agm005534026
Elements
2
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
152.21
ų
Cell a
3.9395
Å
Cell b
4.3284
Å
Cell c
9.3938
Å
α angle
103.32
°
β angle
102.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Si4
Ce
3.00 · 42.9%
Si
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6760
eV/atom
Corrected total energy
-44.2254
eV
Raw total energy
-44.2254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
13.6876
Total magnetisation
2.0545
μB

Additional Information

Prototype ID

A3B4_53_spg71

Decomposition

Ce3Si4

Computed at

2023-05-27 21:32:51.327181

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: agm005534026).

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 agm005534026
data_agm005534026
_cell_length_a     3.93954
_cell_length_b     4.32837
_cell_length_c     9.39380
_cell_angle_alpha  103.31967
_cell_angle_beta   102.10408
_cell_angle_gamma  90.00000
_cell_volume       152.21014
_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 0.00000 0.00000 1.00000
  Ce2 Ce 0.18343 0.18343 0.36687 1.00000
  Ce3 Ce 0.81657 0.81657 0.63313 1.00000
  Si1 Si 0.06538 0.56538 0.13077 1.00000
  Si2 Si 0.93462 0.43462 0.86923 1.00000
  Si3 Si 0.64296 0.64296 0.28591 1.00000
  Si4 Si 0.35704 0.35704 0.71409 1.00000
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