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PuZnCo

Alexandria ALEX

Alex-ID: agm005641479 · Space group: Imma (#74)

Basic Information

Formula
PuZnCo
Alex-ID
agm005641479
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
100.20
ų
Cell a
5.1102
Å
Cell b
5.1102
Å
Cell c
5.1102
Å
α angle
99.15
°
β angle
113.33
°
γ angle
116.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuZnCo
Pu
2.00 · 33.3%
Zn
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0942
eV/atom
Formation energy
-0.0721
eV/atom
Corrected total energy
-45.9008
eV
Raw total energy
-45.9007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
15.9911
Total magnetisation
10.4060
μB

Additional Information

Prototype ID

ABC_7755_spg74

Decomposition

PuZn2 PuCo2

Computed at

2023-06-17 06:37:20.951952

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: agm005641479).

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 agm005641479
data_agm005641479
_cell_length_a     5.11015
_cell_length_b     5.11016
_cell_length_c     5.11015
_cell_angle_alpha  99.15309
_cell_angle_beta   113.32582
_cell_angle_gamma  116.42128
_cell_volume       100.20482
_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 0.25000 0.09435 0.84435 1.00000
  Pu2 Pu 0.75000 0.90565 0.15565 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
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