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PuAlOs

Alexandria ALEX

Alex-ID: agm005663087 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
PuAlOs
Alex-ID
agm005663087
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
113.88
ų
Cell a
3.9586
Å
Cell b
3.9586
Å
Cell c
7.7874
Å
α angle
104.72
°
β angle
104.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAlOs
Pu
2.00 · 33.3%
Al
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1212
eV/atom
Formation energy
-0.2071
eV/atom
Corrected total energy
-59.8570
eV
Raw total energy
-59.8570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5933
Total magnetisation
9.4750
μB

Additional Information

Prototype ID

ABC_1435_spg139

Decomposition

PuAlOs

Computed at

2023-06-16 20:49:57.937080

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: agm005663087).

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 agm005663087
data_agm005663087
_cell_length_a     3.95857
_cell_length_b     3.95857
_cell_length_c     7.78742
_cell_angle_alpha  104.72408
_cell_angle_beta   104.72408
_cell_angle_gamma  90.00002
_cell_volume       113.87537
_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 0.32786 0.32786 0.65571 1.00000
  Pu2 Pu 0.67214 0.67214 0.34429 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Os1 Os 0.88048 0.88048 0.76096 1.00000
  Os2 Os 0.11952 0.11952 0.23904 1.00000
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