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Pu(BIr2)6

Alexandria ALEX

Alex-ID: agm003684584 · Space group: R-3m (#166)

Basic Information

Formula
Pu(BIr2)6
Alex-ID
agm003684584
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
250.40
ų
Cell a
6.5516
Å
Cell b
6.5516
Å
Cell c
6.5516
Å
α angle
104.11
°
β angle
104.11
°
γ angle
104.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(BIr2)6
Pu
1.00 · 5.3%
B
6.00 · 31.6%
Ir
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-0.2194
eV/atom
Corrected total energy
-164.8963
eV
Raw total energy
-164.8963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7012
Total magnetisation
4.5784
μB

Additional Information

Prototype ID

AB6C12_10_spg166

Decomposition

BIr2 Pu2(B2Ir3)3 Ir

Computed at

2022-04-11 18:21:53.332238

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: agm003684584).

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 agm003684584
data_agm003684584
_cell_length_a     6.55163
_cell_length_b     6.55163
_cell_length_c     6.55163
_cell_angle_alpha  104.10816
_cell_angle_beta   104.10816
_cell_angle_gamma  104.10816
_cell_volume       250.39502
_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 0.00000 1.00000
  B1 B 0.66515 0.22892 0.22892 1.00000
  B2 B 0.22892 0.22892 0.66515 1.00000
  B3 B 0.22892 0.66515 0.22892 1.00000
  B4 B 0.77108 0.77108 0.33485 1.00000
  B5 B 0.33485 0.77108 0.77108 1.00000
  B6 B 0.77108 0.33485 0.77108 1.00000
  Ir1 Ir 0.86432 0.13568 0.50000 1.00000
  Ir2 Ir 0.81552 0.55613 0.55613 1.00000
  Ir3 Ir 0.55613 0.55613 0.81552 1.00000
  Ir4 Ir 0.44387 0.18448 0.44387 1.00000
  Ir5 Ir 0.44387 0.44387 0.18448 1.00000
  Ir6 Ir 0.18448 0.44387 0.44387 1.00000
  Ir7 Ir 0.13568 0.50000 0.86432 1.00000
  Ir8 Ir 0.50000 0.86432 0.13568 1.00000
  Ir9 Ir 0.13568 0.86432 0.50000 1.00000
  Ir10 Ir 0.86432 0.50000 0.13568 1.00000
  Ir11 Ir 0.50000 0.13568 0.86432 1.00000
  Ir12 Ir 0.55613 0.81552 0.55613 1.00000
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