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Pu2NiB2Ir5

Alexandria ALEX

Alex-ID: agm005137770 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pu2NiB2Ir5
Alex-ID
agm005137770
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
289.23
ų
Cell a
3.4330
Å
Cell b
9.1788
Å
Cell c
9.1788
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2NiB2Ir5
Pu
4.00 · 20.0%
Ni
2.00 · 10.0%
B
4.00 · 20.0%
Ir
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1634
eV/atom
Formation energy
-0.3475
eV/atom
Corrected total energy
-191.1649
eV
Raw total energy
-191.1649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
43.1322
Total magnetisation
14.8948
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Ni3B PuB2Ir3 Pu3B2Ir7 Ir

Computed at

2022-07-14 14:05:46.013386

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: agm005137770).

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 agm005137770
data_agm005137770
_cell_length_a     3.43296
_cell_length_b     9.17876
_cell_length_c     9.17876
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       289.22574
_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 0.67724 0.17724 1.00000
  Pu2 Pu 0.00000 0.32276 0.82276 1.00000
  Pu3 Pu 0.00000 0.17724 0.32276 1.00000
  Pu4 Pu 0.00000 0.82276 0.67724 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.12252 0.62252 1.00000
  B2 B 0.00000 0.87748 0.37748 1.00000
  B3 B 0.00000 0.62252 0.87748 1.00000
  B4 B 0.00000 0.37748 0.12252 1.00000
  Ir1 Ir 0.50000 0.21267 0.07046 1.00000
  Ir2 Ir 0.50000 0.78733 0.92954 1.00000
  Ir3 Ir 0.50000 0.07046 0.78733 1.00000
  Ir4 Ir 0.50000 0.71267 0.42954 1.00000
  Ir5 Ir 0.50000 0.92954 0.21267 1.00000
  Ir6 Ir 0.50000 0.28733 0.57046 1.00000
  Ir7 Ir 0.50000 0.57046 0.71267 1.00000
  Ir8 Ir 0.50000 0.42954 0.28733 1.00000
  Ir9 Ir 0.50000 0.50000 0.00000 1.00000
  Ir10 Ir 0.50000 0.00000 0.50000 1.00000
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