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Pu5GaOs3

Alexandria ALEX

Alex-ID: agm072293371 · Space group: P6/mmm (#191)

Basic Information

Formula
Pu5GaOs3
Alex-ID
agm072293371
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
206.39
ų
Cell a
5.6937
Å
Cell b
5.6937
Å
Cell c
7.3500
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5GaOs3
Pu
5.00 · 55.6%
Ga
1.00 · 11.1%
Os
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1389
eV/atom
Formation energy
0.0135
eV/atom
Corrected total energy
-108.2566
eV
Raw total energy
-108.2566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
28.8027
Total magnetisation
24.5743
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Pu2Ga3Os Pu PuOs2

Computed at

2024-09-24 09:03:50.233048

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: agm072293371).

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 agm072293371
data_agm072293371
_cell_length_a     5.69372
_cell_length_b     5.69372
_cell_length_c     7.35002
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.98038
_cell_volume       206.39417
_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 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.83324 0.16676 0.80819 1.00000
  Pu3 Pu 0.16676 0.83324 0.19181 1.00000
  Pu4 Pu 0.16676 0.83324 0.80819 1.00000
  Pu5 Pu 0.83324 0.16676 0.19181 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Os1 Os 0.50000 0.00000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.50000 1.00000
  Os3 Os 0.00000 0.50000 0.50000 1.00000
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