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Pu4CdPd3

Alexandria ALEX

Alex-ID: agm017664656 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Pu4CdPd3
Alex-ID
agm017664656
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
357.14
ų
Cell a
8.4607
Å
Cell b
8.4607
Å
Cell c
8.4607
Å
α angle
96.30
°
β angle
96.30
°
γ angle
141.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4CdPd3
Pu
8.00 · 50.0%
Cd
2.00 · 12.5%
Pd
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3532
eV/atom
Corrected total energy
-153.3104
eV
Raw total energy
-153.3104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
65.7498
Total magnetisation
46.1919
μB

Additional Information

Prototype ID

AB3C4_766_spg1

Decomposition

Pu4CdPd3

Computed at

2024-08-04 14:49:18.068503

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: agm017664656).

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 agm017664656
data_agm017664656
_cell_length_a     8.46075
_cell_length_b     8.46075
_cell_length_c     8.46075
_cell_angle_alpha  96.29593
_cell_angle_beta   96.29593
_cell_angle_gamma  141.32221
_cell_volume       357.14258
_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 0.27439 0.41717 0.69155 1.00000
  Pu2 Pu 0.72561 0.58283 0.30845 1.00000
  Pu3 Pu 0.41717 0.72561 0.14278 1.00000
  Pu4 Pu 0.77439 0.08283 0.85722 1.00000
  Pu5 Pu 0.58283 0.27439 0.85722 1.00000
  Pu6 Pu 0.22561 0.91717 0.14278 1.00000
  Pu7 Pu 0.91717 0.77439 0.69155 1.00000
  Pu8 Pu 0.08283 0.22561 0.30845 1.00000
  Cd1 Cd 0.75000 0.25000 0.50000 1.00000
  Cd2 Cd 0.25000 0.75000 0.50000 1.00000
  Pd1 Pd 0.25000 0.25000 0.00000 1.00000
  Pd2 Pd 0.75000 0.75000 0.00000 1.00000
  Pd3 Pd 0.83989 0.33989 0.17977 1.00000
  Pd4 Pd 0.16011 0.66011 0.82023 1.00000
  Pd5 Pd 0.33989 0.16011 0.50000 1.00000
  Pd6 Pd 0.66011 0.83989 0.50000 1.00000
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