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Pu3Cd3Pd4

Alexandria ALEX

Alex-ID: agm005686347 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Pu3Cd3Pd4
Alex-ID
agm005686347
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
220.88
ų
Cell a
3.9347
Å
Cell b
7.4925
Å
Cell c
7.4925
Å
α angle
90.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Cd3Pd4
Pu
3.00 · 30.0%
Cd
3.00 · 30.0%
Pd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.3499
eV/atom
Corrected total energy
-70.0366
eV
Raw total energy
-70.0366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
36.8264
Total magnetisation
16.6323
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

PuCd2Pd Pu2CdPd3

Computed at

2023-06-29 09:16:35.816104

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: agm005686347).

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 agm005686347
data_agm005686347
_cell_length_a     3.93471
_cell_length_b     7.49254
_cell_length_c     7.49254
_cell_angle_alpha  90.59296
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.87558
_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
  Pu1 Pu 0.50000 0.83633 0.16367 1.00000
  Pu2 Pu 0.50000 0.33052 0.33590 1.00000
  Pu3 Pu 0.50000 0.66410 0.66948 1.00000
  Cd1 Cd 0.00000 0.49893 0.99806 1.00000
  Cd2 Cd 0.00000 0.00194 0.50107 1.00000
  Cd3 Cd 0.50000 0.16732 0.83268 1.00000
  Pd1 Pd 0.00000 0.63261 0.36739 1.00000
  Pd2 Pd 0.00000 0.36112 0.63888 1.00000
  Pd3 Pd 0.00000 0.87133 0.86419 1.00000
  Pd4 Pd 0.00000 0.13581 0.12867 1.00000
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