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Ce5Si3

Alexandria ALEX

Alex-ID: agm005236943 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Ce5Si3
Alex-ID
agm005236943
Elements
2
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
407.04
ų
Cell a
8.7775
Å
Cell b
8.7775
Å
Cell c
6.1006
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Si3
Ce
10.00 · 62.5%
Si
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
-0.4907
eV/atom
Corrected total energy
-99.7275
eV
Raw total energy
-99.7275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
41.8796
Total magnetisation
9.5310
μB

Additional Information

Prototype ID

A3B5_6_spg193

Decomposition

Ce5Si3

Computed at

2023-05-07 10:50:04.746199

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: agm005236943).

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 agm005236943
data_agm005236943
_cell_length_a     8.77746
_cell_length_b     8.77746
_cell_length_c     6.10057
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       407.04186
_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 0.33333 0.66667 0.50000 1.00000
  Ce2 Ce 0.66667 0.33333 0.50000 1.00000
  Ce3 Ce 0.66667 0.33333 0.00000 1.00000
  Ce4 Ce 0.33333 0.66667 0.00000 1.00000
  Ce5 Ce 0.26860 0.26860 0.25000 1.00000
  Ce6 Ce 0.73140 0.00000 0.25000 1.00000
  Ce7 Ce 0.00000 0.73140 0.25000 1.00000
  Ce8 Ce 0.73140 0.73140 0.75000 1.00000
  Ce9 Ce 0.26860 0.00000 0.75000 1.00000
  Ce10 Ce 0.00000 0.26860 0.75000 1.00000
  Si1 Si 0.62081 0.62081 0.25000 1.00000
  Si2 Si 0.37919 0.00000 0.25000 1.00000
  Si3 Si 0.00000 0.37919 0.25000 1.00000
  Si4 Si 0.37919 0.37919 0.75000 1.00000
  Si5 Si 0.62081 0.00000 0.75000 1.00000
  Si6 Si 0.00000 0.62081 0.75000 1.00000
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