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Ce6CdSi

Alexandria ALEX

Alex-ID: agm005757415 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ce6CdSi
Alex-ID
agm005757415
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
204.15
ų
Cell a
4.6733
Å
Cell b
4.6733
Å
Cell c
9.3477
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6CdSi
Ce
6.00 · 75.0%
Cd
1.00 · 12.5%
Si
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
-0.1755
eV/atom
Corrected total energy
-43.3542
eV
Raw total energy
-43.3542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.9302
Total magnetisation
4.9422
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

Ce2Cd3 Ce5Si3 Ce

Computed at

2023-07-25 02:51:42.822523

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: agm005757415).

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 agm005757415
data_agm005757415
_cell_length_a     4.67331
_cell_length_b     4.67331
_cell_length_c     9.34770
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.15192
_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 0.50000 0.50000 1.00000
  Ce3 Ce 0.50000 0.00000 0.26794 1.00000
  Ce4 Ce 0.50000 0.00000 0.73206 1.00000
  Ce5 Ce 0.00000 0.50000 0.26794 1.00000
  Ce6 Ce 0.00000 0.50000 0.73206 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
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