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Ce8(AlSi3)3

Alexandria ALEX

Alex-ID: agm008201706 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ce8(AlSi3)3
Alex-ID
agm008201706
Elements
3
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
423.68
ų
Cell a
5.7367
Å
Cell b
5.7367
Å
Cell c
19.4717
Å
α angle
85.45
°
β angle
85.45
°
γ angle
41.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8(AlSi3)3
Ce
8.00 · 40.0%
Al
3.00 · 15.0%
Si
9.00 · 45.0%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
-0.6034
eV/atom
Corrected total energy
-119.5822
eV
Raw total energy
-119.5822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
33.0690
Total magnetisation
4.1064
μB

Additional Information

Prototype ID

A3B8C9_3_spg12

Decomposition

Ce3Si4 CeAlSi CeSi

Computed at

2024-06-24 11:54:19.152342

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: agm008201706).

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 agm008201706
data_agm008201706
_cell_length_a     5.73669
_cell_length_b     5.73669
_cell_length_c     19.47174
_cell_angle_alpha  85.44899
_cell_angle_beta   85.44899
_cell_angle_gamma  41.57243
_cell_volume       423.68332
_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 0.53899 0.53899 0.32106 1.00000
  Ce2 Ce 0.29354 0.29354 0.06964 1.00000
  Ce3 Ce 0.03094 0.03094 0.82237 1.00000
  Ce4 Ce 0.78421 0.78421 0.57137 1.00000
  Ce5 Ce 0.21579 0.21579 0.42863 1.00000
  Ce6 Ce 0.96906 0.96906 0.17763 1.00000
  Ce7 Ce 0.70646 0.70646 0.93036 1.00000
  Ce8 Ce 0.46101 0.46101 0.67894 1.00000
  Al1 Al 0.74552 0.74552 0.74999 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Al3 Al 0.25448 0.25448 0.25001 1.00000
  Si1 Si 0.82632 0.82632 0.32265 1.00000
  Si2 Si 0.57755 0.57755 0.07330 1.00000
  Si3 Si 0.31713 0.31713 0.82297 1.00000
  Si4 Si 0.07122 0.07122 0.57301 1.00000
  Si5 Si 0.92878 0.92878 0.42699 1.00000
  Si6 Si 0.68287 0.68287 0.17703 1.00000
  Si7 Si 0.42245 0.42245 0.92670 1.00000
  Si8 Si 0.17368 0.17368 0.67735 1.00000
  Si9 Si 0.00000 0.00000 0.00000 1.00000
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