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Pu(PaGa3)2

Alexandria ALEX

Alex-ID: agm005615331 · Space group: P6/mmm (#191)

Basic Information

Formula
Pu(PaGa3)2
Alex-ID
agm005615331
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
181.44
ų
Cell a
3.3544
Å
Cell b
7.9030
Å
Cell c
7.9030
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(PaGa3)2
Pu
1.00 · 11.1%
Pa
2.00 · 22.2%
Ga
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0376
eV/atom
Formation energy
-0.3402
eV/atom
Corrected total energy
-54.5668
eV
Raw total energy
-54.5668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1072
Total magnetisation
-6.2078
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

PuPaGa4 Pa7Ga PaGa3

Computed at

2023-07-07 05:19:12.761266

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: agm005615331).

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 agm005615331
data_agm005615331
_cell_length_a     3.35442
_cell_length_b     7.90303
_cell_length_c     7.90302
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00000
_cell_volume       181.44068
_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 1.00000 1.00000
  Pa1 Pa 0.00000 0.33333 0.66667 1.00000
  Pa2 Pa 1.00000 0.66667 0.33333 1.00000
  Ga1 Ga 0.50000 0.33444 0.33444 1.00000
  Ga2 Ga 0.50000 0.66556 0.66556 1.00000
  Ga3 Ga 0.50000 0.00000 0.66556 1.00000
  Ga4 Ga 0.50000 0.66556 1.00000 1.00000
  Ga5 Ga 0.50000 0.33444 0.00000 1.00000
  Ga6 Ga 0.50000 1.00000 0.33444 1.00000
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