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Ce2Si4NiPd3

Alexandria ALEX

Alex-ID: agm033753173 · Space group: P4mm (#99)

Basic Information

Formula
Ce2Si4NiPd3
Alex-ID
agm033753173
Elements
4
Sites
10
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
171.30
ų
Cell a
4.1733
Å
Cell b
4.1733
Å
Cell c
9.8358
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Si4NiPd3
Ce
2.00 · 20.0%
Si
4.00 · 40.0%
Ni
1.00 · 10.0%
Pd
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-0.8715
eV/atom
Corrected total energy
-63.6368
eV
Raw total energy
-63.6368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
9.0771
Total magnetisation
0.0941
μB

Additional Information

Prototype ID

AB2C3D4_122_spg99

Decomposition

Ce(SiPd)2 Ce(SiNi)2

Computed at

2024-12-09 16:55:50

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: agm033753173).

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 agm033753173
data_agm033753173
_cell_length_a     4.17327
_cell_length_b     4.17327
_cell_length_c     9.83575
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.30124
_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 0.25593 1.00000
  Ce2 Ce 0.00000 0.00000 0.74137 1.00000
  Si1 Si 0.50000 0.50000 0.85439 1.00000
  Si2 Si 0.00000 0.00000 0.13411 1.00000
  Si3 Si 0.50000 0.00000 0.51082 1.00000
  Si4 Si 0.00000 0.50000 0.51082 1.00000
  Ni1 Ni 0.50000 0.50000 0.61921 1.00000
  Pd1 Pd 0.00000 0.00000 0.38143 1.00000
  Pd2 Pd 0.50000 0.00000 0.99594 1.00000
  Pd3 Pd 0.00000 0.50000 0.99594 1.00000
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