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Pu2Zn3Cd

Alexandria ALEX

Alex-ID: agm017671841 · Space group: Pmm2 (#25)

Basic Information

Formula
Pu2Zn3Cd
Alex-ID
agm017671841
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
121.76
ų
Cell a
2.9736
Å
Cell b
4.8398
Å
Cell c
8.4605
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Zn3Cd
Pu
2.00 · 33.3%
Zn
3.00 · 50.0%
Cd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
-0.1446
eV/atom
Corrected total energy
-34.2896
eV
Raw total energy
-34.2896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.4888
Total magnetisation
0.0560
μB

Additional Information

Prototype ID

AB2C3_2367_spg12

Decomposition

PuZn2 PuCd2

Computed at

2025-04-14 14:56:24

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: agm017671841).

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 agm017671841
data_agm017671841
_cell_length_a     2.97364
_cell_length_b     4.83984
_cell_length_c     8.46053
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       121.76337
_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 0.98801 1.00000
  Pu2 Pu 0.00000 0.50000 0.51503 1.00000
  Zn1 Zn 0.50000 0.50000 0.83697 1.00000
  Zn2 Zn 0.50000 0.50000 0.15998 1.00000
  Zn3 Zn 0.50000 0.00000 0.66976 1.00000
  Cd1 Cd 0.50000 0.00000 0.33024 1.00000
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