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PuZnOs

Alexandria ALEX

Alex-ID: agm005697091 · Space group: Imma (#74)

Basic Information

Formula
PuZnOs
Alex-ID
agm005697091
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
106.27
ų
Cell a
5.3726
Å
Cell b
5.3726
Å
Cell c
5.3726
Å
α angle
87.68
°
β angle
125.98
°
γ angle
116.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuZnOs
Pu
2.00 · 33.3%
Zn
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-0.0966
eV/atom
Corrected total energy
-54.2596
eV
Raw total energy
-54.2596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
14.2286
Total magnetisation
9.4715
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

PuZn2 PuOs2

Computed at

2023-06-18 15:00:18.233569

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: agm005697091).

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 agm005697091
data_agm005697091
_cell_length_a     5.37263
_cell_length_b     5.37263
_cell_length_c     5.37263
_cell_angle_alpha  87.67983
_cell_angle_beta   125.97602
_cell_angle_gamma  116.93873
_cell_volume       106.27030
_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 0.11661 0.86661 1.00000
  Pu2 Pu 0.75000 0.88339 0.13339 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
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