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Ce4InSi4Pd

Alexandria ALEX

Alex-ID: agm022159656 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ce4InSi4Pd
Alex-ID
agm022159656
Elements
4
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
440.80
ų
Cell a
10.2819
Å
Cell b
10.2819
Å
Cell c
10.3871
Å
α angle
75.27
°
β angle
104.73
°
γ angle
155.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4InSi4Pd
Ce
8.00 · 40.0%
In
2.00 · 10.0%
Si
8.00 · 40.0%
Pd
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-0.7049
eV/atom
Corrected total energy
-120.8785
eV
Raw total energy
-120.8785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
36.5848
Total magnetisation
5.3833
μB

Additional Information

Prototype ID

ABC4D4_11_spg12

Decomposition

CeInPd Ce2Si3Pd CeIn3 CeSi

Computed at

2025-02-13 01:01:48

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: agm022159656).

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 agm022159656
data_agm022159656
_cell_length_a     10.28191
_cell_length_b     10.28191
_cell_length_c     10.38714
_cell_angle_alpha  75.27130
_cell_angle_beta   104.72870
_cell_angle_gamma  155.43413
_cell_volume       440.79954
_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 0.72265 0.27735 0.35394 1.00000
  Ce2 Ce 0.27735 0.72265 0.64606 1.00000
  Ce3 Ce 0.63174 0.36826 0.99994 1.00000
  Ce4 Ce 0.36826 0.63174 0.00006 1.00000
  Ce5 Ce 0.62871 0.37129 0.63835 1.00000
  Ce6 Ce 0.37129 0.62871 0.36165 1.00000
  Ce7 Ce 0.46449 0.53551 0.72953 1.00000
  Ce8 Ce 0.53551 0.46449 0.27047 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.92707 0.07293 0.20846 1.00000
  Si2 Si 0.07293 0.92707 0.79154 1.00000
  Si3 Si 0.87011 0.12989 0.79677 1.00000
  Si4 Si 0.12989 0.87011 0.20323 1.00000
  Si5 Si 0.86336 0.13664 0.56143 1.00000
  Si6 Si 0.13664 0.86336 0.43857 1.00000
  Si7 Si 0.19651 0.80349 0.85757 1.00000
  Si8 Si 0.80349 0.19651 0.14243 1.00000
  Pd1 Pd 0.76028 0.23972 0.87281 1.00000
  Pd2 Pd 0.23972 0.76028 0.12719 1.00000
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