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Ce2SiPd

Alexandria ALEX

Alex-ID: agm005650067 · Space group: Imma (#74)

Basic Information

Formula
Ce2SiPd
Alex-ID
agm005650067
Elements
3
Sites
8
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
171.34
ų
Cell a
6.1163
Å
Cell b
6.1392
Å
Cell c
6.1392
Å
α angle
68.82
°
β angle
60.12
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2SiPd
Ce
4.00 · 50.0%
Si
2.00 · 25.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1065
eV/atom
Formation energy
-0.6073
eV/atom
Corrected total energy
-49.8254
eV
Raw total energy
-49.8254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.1116
Total magnetisation
2.8669
μB

Additional Information

Prototype ID

ABC2_1259_spg140

Decomposition

CeSi CePd

Computed at

2023-07-13 12:50:12.907713

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: agm005650067).

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 agm005650067
data_agm005650067
_cell_length_a     6.11627
_cell_length_b     6.13916
_cell_length_c     6.13916
_cell_angle_alpha  68.81938
_cell_angle_beta   60.12327
_cell_angle_gamma  60.12328
_cell_volume       171.34251
_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 0.21485 0.28515 0.78515 1.00000
  Ce2 Ce 0.28515 0.71485 0.21485 1.00000
  Ce3 Ce 0.78515 0.71485 0.21485 1.00000
  Ce4 Ce 0.71485 0.28515 0.78515 1.00000
  Si1 Si 0.75000 0.20009 0.29991 1.00000
  Si2 Si 0.25000 0.79991 0.70009 1.00000
  Pd1 Pd 0.25000 0.18586 0.31414 1.00000
  Pd2 Pd 0.75000 0.81414 0.68586 1.00000
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