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CeSiPdN

Alexandria ALEX

Alex-ID: agm018996749 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
CeSiPdN
Alex-ID
agm018996749
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
128.95
ų
Cell a
3.9071
Å
Cell b
3.9071
Å
Cell c
8.4476
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSiPdN
Ce
2.00 · 25.0%
Si
2.00 · 25.0%
Pd
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-1.2005
eV/atom
Corrected total energy
-58.6080
eV
Raw total energy
-58.6080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
10.6575
Total magnetisation
1.2227
μB

Additional Information

Prototype ID

ABCD_1597_spg129

Decomposition

Ce(SiPd)2 Ce3Si6N11 Ce3(Si3Pd10)2 CeN

Computed at

2024-12-08 19:31:48

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: agm018996749).

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 agm018996749
data_agm018996749
_cell_length_a     3.90707
_cell_length_b     3.90707
_cell_length_c     8.44757
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       128.95401
_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 0.00000 0.50000 0.84886 1.00000
  Ce2 Ce 0.50000 0.00000 0.15114 1.00000
  Si1 Si 0.00000 0.50000 0.33062 1.00000
  Si2 Si 0.50000 0.00000 0.66938 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  N1 N 0.50000 0.00000 0.87738 1.00000
  N2 N 0.00000 0.50000 0.12262 1.00000
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