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PrPuCd6

Alexandria ALEX

Alex-ID: agm005805820 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
PrPuCd6
Alex-ID
agm005805820
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
201.90
ų
Cell a
5.0529
Å
Cell b
6.7719
Å
Cell c
6.7719
Å
α angle
119.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrPuCd6
Pr
1.00 · 12.5%
Pu
1.00 · 12.5%
Cd
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
-0.1545
eV/atom
Corrected total energy
-25.8932
eV
Raw total energy
-25.8932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
17.6093
Total magnetisation
6.1071
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

PuCd2 Pr11Cd45 Pu

Computed at

2023-07-24 17:06:39.344904

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: agm005805820).

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 agm005805820
data_agm005805820
_cell_length_a     5.05295
_cell_length_b     6.77188
_cell_length_c     6.77188
_cell_angle_alpha  119.38679
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.90369
_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
  Pr1 Pr 0.50000 0.91183 0.08817 1.00000
  Pu1 Pu 0.00000 0.58793 0.41207 1.00000
  Cd1 Cd 0.50000 0.92689 0.59396 1.00000
  Cd2 Cd 0.50000 0.40604 0.07311 1.00000
  Cd3 Cd 0.50000 0.41613 0.58387 1.00000
  Cd4 Cd 0.00000 0.56247 0.90108 1.00000
  Cd5 Cd 0.00000 0.09892 0.43753 1.00000
  Cd6 Cd 0.00000 0.08979 0.91021 1.00000
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