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Pu(GaI2)3

Alexandria ALEX

Alex-ID: agm005993442 · Space group: P2_1/c (#14)

Basic Information

Formula
Pu(GaI2)3
Alex-ID
agm005993442
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
814.87
ų
Cell a
7.8388
Å
Cell b
8.7595
Å
Cell c
11.8692
Å
α angle
90.00
°
β angle
90.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(GaI2)3
Pu
2.00 · 10.0%
Ga
6.00 · 30.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0458
eV/atom
Formation energy
-0.6066
eV/atom
Corrected total energy
-77.5737
eV
Raw total energy
-77.5737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
26.3773
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB3C6_308_spg14

Decomposition

Ga2I3 PuI3 Ga

Computed at

2023-10-11 18:49:40

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: agm005993442).

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 agm005993442
data_agm005993442
_cell_length_a     7.83885
_cell_length_b     8.75949
_cell_length_c     11.86918
_cell_angle_alpha  90.00000
_cell_angle_beta   90.99073
_cell_angle_gamma  90.00000
_cell_volume       814.86670
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.42914 0.13855 0.75795 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Ga3 Ga 0.57086 0.86145 0.24205 1.00000
  Ga4 Ga 0.92914 0.36145 0.25795 1.00000
  Ga5 Ga 0.00000 0.00000 0.50000 1.00000
  Ga6 Ga 0.07086 0.63855 0.74205 1.00000
  I1 I 0.31705 0.81836 0.92617 1.00000
  I2 I 0.33352 0.80457 0.57538 1.00000
  I3 I 0.35293 0.55417 0.25771 1.00000
  I4 I 0.64707 0.44583 0.74229 1.00000
  I5 I 0.66648 0.19543 0.42462 1.00000
  I6 I 0.68295 0.18164 0.07383 1.00000
  I7 I 0.81705 0.68164 0.42617 1.00000
  I8 I 0.83352 0.69543 0.07538 1.00000
  I9 I 0.85293 0.94583 0.75771 1.00000
  I10 I 0.14707 0.05417 0.24229 1.00000
  I11 I 0.16648 0.30457 0.92462 1.00000
  I12 I 0.18295 0.31836 0.57383 1.00000
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