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Ce3Cd3Pd4

Alexandria ALEX

Alex-ID: agm008605218 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ce3Cd3Pd4
Alex-ID
agm008605218
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
224.19
ų
Cell a
7.6181
Å
Cell b
7.6181
Å
Cell c
3.8630
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Cd3Pd4
Ce
3.00 · 30.0%
Cd
3.00 · 30.0%
Pd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0515
eV/atom
Formation energy
-0.5528
eV/atom
Corrected total energy
-46.8714
eV
Raw total energy
-46.8714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
17.8760
Total magnetisation
1.8443
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

CeCdPd CeCd2Pd CePd3

Computed at

2024-05-05 05:11:20.040525

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: agm008605218).

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 agm008605218
data_agm008605218
_cell_length_a     7.61806
_cell_length_b     7.61806
_cell_length_c     3.86305
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.36480
_cell_volume       224.18707
_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 0.83657 0.83657 0.50000 1.00000
  Ce2 Ce 0.32679 0.66454 0.50000 1.00000
  Ce3 Ce 0.66454 0.32679 0.50000 1.00000
  Cd1 Cd 0.50170 0.99876 0.00000 1.00000
  Cd2 Cd 0.99876 0.50170 0.00000 1.00000
  Cd3 Cd 0.16889 0.16889 0.50000 1.00000
  Pd1 Pd 0.63184 0.63184 0.00000 1.00000
  Pd2 Pd 0.36202 0.36202 0.00000 1.00000
  Pd3 Pd 0.87344 0.13546 0.00000 1.00000
  Pd4 Pd 0.13546 0.87344 0.00000 1.00000
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