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CePd5Au2

Alexandria ALEX

Alex-ID: agm005844656 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
CePd5Au2
Alex-ID
agm005844656
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
138.62
ų
Cell a
4.2037
Å
Cell b
4.2037
Å
Cell c
8.3885
Å
α angle
104.51
°
β angle
104.51
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePd5Au2
Ce
1.00 · 12.5%
Pd
5.00 · 62.5%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4801
eV/atom
Corrected total energy
-42.2932
eV
Raw total energy
-42.2932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
3.4903
Total magnetisation
-0.2242
μB

Additional Information

Prototype ID

AB2C5_554_spg139

Decomposition

CePd5Au2

Computed at

2023-09-10 10:05:09

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: agm005844656).

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 agm005844656
data_agm005844656
_cell_length_a     4.20368
_cell_length_b     4.20368
_cell_length_c     8.38853
_cell_angle_alpha  104.50886
_cell_angle_beta   104.50886
_cell_angle_gamma  90.00722
_cell_volume       138.61623
_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 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.62550 0.12550 0.25101 1.00000
  Pd3 Pd 0.12550 0.62550 0.25101 1.00000
  Pd4 Pd 0.37450 0.87450 0.74899 1.00000
  Pd5 Pd 0.87450 0.37450 0.74899 1.00000
  Au1 Au 0.25171 0.25171 0.50342 1.00000
  Au2 Au 0.74829 0.74829 0.49658 1.00000
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