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Pu2GaF8

Alexandria ALEX

Alex-ID: agm045397536 · Space group: C2/m (#12)

Basic Information

Formula
Pu2GaF8
Alex-ID
agm045397536
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.90
ų
Cell a
6.2131
Å
Cell b
6.2131
Å
Cell c
4.7772
Å
α angle
74.22
°
β angle
105.78
°
γ angle
105.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2GaF8
Pu
2.00 · 18.2%
Ga
1.00 · 9.1%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1061
eV/atom
Formation energy
-3.4873
eV/atom
Corrected total energy
-81.4176
eV
Raw total energy
-81.4176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
28.5408
Total magnetisation
11.0009
μB

Additional Information

Prototype ID

AB2C8_865_spg12

Decomposition

GaF3 Ga PuF3

Computed at

2025-03-18 13:11:06

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: agm045397536).

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 agm045397536
data_agm045397536
_cell_length_a     6.21312
_cell_length_b     6.21312
_cell_length_c     4.77723
_cell_angle_alpha  74.22341
_cell_angle_beta   105.77659
_cell_angle_gamma  105.68194
_cell_volume       166.89847
_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 0.33192 0.66808 0.64662 1.00000
  Pu2 Pu 0.66808 0.33192 0.35338 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  F1 F 0.04938 0.30970 0.74142 1.00000
  F2 F 0.30970 0.04938 0.25858 1.00000
  F3 F 0.11854 0.88146 0.77070 1.00000
  F4 F 0.88146 0.11854 0.22930 1.00000
  F5 F 0.69030 0.95062 0.74142 1.00000
  F6 F 0.95062 0.69030 0.25858 1.00000
  F7 F 0.40777 0.59223 0.19572 1.00000
  F8 F 0.59223 0.40777 0.80428 1.00000
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