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Ce4CdPd

Alexandria ALEX

Alex-ID: agm005279754 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Ce4CdPd
Alex-ID
agm005279754
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
665.80
ų
Cell a
9.8013
Å
Cell b
9.8013
Å
Cell c
9.8013
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4CdPd
Ce
16.00 · 66.7%
Cd
4.00 · 16.7%
Pd
4.00 · 16.7%

Energy & Stability

Energy above hull
0.1052
eV/atom
Formation energy
-0.2057
eV/atom
Corrected total energy
-124.3455
eV
Raw total energy
-124.3455
eV

Electronic Structure

Indirect band gap
0.0052
eV
Direct band gap
0.0052
eV
DOS at Fermi level
87.4305
Total magnetisation
18.6310
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

Ce2Cd3 Ce CePd

Computed at

2023-05-10 04:42:43.712202

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: agm005279754).

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 agm005279754
data_agm005279754
_cell_length_a     9.80134
_cell_length_b     9.80134
_cell_length_c     9.80134
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       665.79652
_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 0.64616 0.64616 0.06152 1.00000
  Ce2 Ce 0.64616 0.64616 0.64616 1.00000
  Ce3 Ce 0.64616 0.06152 0.64616 1.00000
  Ce4 Ce 0.06152 0.64616 0.64616 1.00000
  Ce5 Ce 0.19852 0.80148 0.19852 1.00000
  Ce6 Ce 0.80148 0.19852 0.80148 1.00000
  Ce7 Ce 0.80148 0.19852 0.19852 1.00000
  Ce8 Ce 0.19852 0.80148 0.80148 1.00000
  Ce9 Ce 0.80148 0.80148 0.19852 1.00000
  Ce10 Ce 0.19852 0.19852 0.80148 1.00000
  Ce11 Ce 0.06679 0.43321 0.06679 1.00000
  Ce12 Ce 0.43321 0.06679 0.43321 1.00000
  Ce13 Ce 0.43321 0.06679 0.06679 1.00000
  Ce14 Ce 0.06679 0.43321 0.43321 1.00000
  Ce15 Ce 0.43321 0.43321 0.06679 1.00000
  Ce16 Ce 0.06679 0.06679 0.43321 1.00000
  Cd1 Cd 0.42060 0.42060 0.73820 1.00000
  Cd2 Cd 0.42060 0.42060 0.42060 1.00000
  Cd3 Cd 0.42060 0.73820 0.42060 1.00000
  Cd4 Cd 0.73820 0.42060 0.42060 1.00000
  Pd1 Pd 0.85679 0.85679 0.42963 1.00000
  Pd2 Pd 0.85679 0.85679 0.85679 1.00000
  Pd3 Pd 0.85679 0.42963 0.85679 1.00000
  Pd4 Pd 0.42963 0.85679 0.85679 1.00000
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