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Ce(SiPd)3

Alexandria ALEX

Alex-ID: agm005402277 · Space group: Pm-3n (#223)

Basic Information

Formula
Ce(SiPd)3
Alex-ID
agm005402277
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
287.85
ų
Cell a
6.6027
Å
Cell b
6.6027
Å
Cell c
6.6027
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(SiPd)3
Si
6.00 · 42.9%
Pd
6.00 · 42.9%
Ce
2.00 · 14.3%

Energy & Stability

Energy above hull
0.3837
eV/atom
Formation energy
-0.4162
eV/atom
Corrected total energy
-81.3897
eV
Raw total energy
-81.3897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5910
Total magnetisation
2.7753
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Ce(SiPd)2 SiPd

Computed at

2022-10-06 10:51:36

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: agm005402277).

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 agm005402277
data_agm005402277
_cell_length_a     6.60271
_cell_length_b     6.60271
_cell_length_c     6.60271
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       287.84980
_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
  Si1 Si 0.00000 0.25000 0.50000 1.00000
  Si2 Si 0.00000 0.75000 0.50000 1.00000
  Si3 Si 0.50000 0.00000 0.75000 1.00000
  Si4 Si 0.75000 0.50000 0.00000 1.00000
  Si5 Si 0.50000 0.00000 0.25000 1.00000
  Si6 Si 0.25000 0.50000 0.00000 1.00000
  Pd1 Pd 0.25000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.25000 1.00000
  Pd3 Pd 0.50000 0.75000 0.00000 1.00000
  Pd4 Pd 0.75000 0.00000 0.50000 1.00000
  Pd5 Pd 0.00000 0.50000 0.75000 1.00000
  Pd6 Pd 0.50000 0.25000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
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