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PuZnCd11

Alexandria ALEX

Alex-ID: agm005695949 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
PuZnCd11
Alex-ID
agm005695949
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.52
ų
Cell a
5.8704
Å
Cell b
7.6025
Å
Cell c
7.6427
Å
α angle
81.64
°
β angle
67.41
°
γ angle
67.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuZnCd11
Pu
1.00 · 7.7%
Zn
1.00 · 7.7%
Cd
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-0.0096
eV/atom
Corrected total energy
-25.8936
eV
Raw total energy
-25.8936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
18.7074
Total magnetisation
-5.9103
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

Pu2Zn17 PuCd11 Cd

Computed at

2023-06-29 16:05:07.340696

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: agm005695949).

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 agm005695949
data_agm005695949
_cell_length_a     5.87038
_cell_length_b     7.60249
_cell_length_c     7.64265
_cell_angle_alpha  81.64438
_cell_angle_beta   67.41499
_cell_angle_gamma  67.76686
_cell_volume       291.51556
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.29761 0.21604 0.20926 1.00000
  Cd2 Cd 0.70239 0.78396 0.79074 1.00000
  Cd3 Cd 0.49313 0.78396 0.20926 1.00000
  Cd4 Cd 0.50687 0.21604 0.79074 1.00000
  Cd5 Cd 0.35451 0.64557 0.65441 1.00000
  Cd6 Cd 0.64549 0.35443 0.34559 1.00000
  Cd7 Cd 0.99108 0.35443 0.65441 1.00000
  Cd8 Cd 0.00892 0.64557 0.34559 1.00000
  Cd9 Cd 0.00000 0.50000 0.00000 1.00000
  Cd10 Cd 0.50000 0.00000 0.50000 1.00000
  Cd11 Cd 0.00000 0.00000 0.50000 1.00000
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