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Pu2InB2Ir5

Alexandria ALEX

Alex-ID: agm005138164 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pu2InB2Ir5
Alex-ID
agm005138164
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
311.88
ų
Cell a
3.2886
Å
Cell b
9.7385
Å
Cell c
9.7385
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2InB2Ir5
Pu
4.00 · 20.0%
In
2.00 · 10.0%
B
4.00 · 20.0%
Ir
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1001
eV/atom
Formation energy
-0.4113
eV/atom
Corrected total energy
-186.4136
eV
Raw total energy
-186.4136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
46.7832
Total magnetisation
18.5829
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Pu3B2Ir7 Pu2B4Ir5 PuIn5Ir In3Ir

Computed at

2022-07-14 13:39:43.199204

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: agm005138164).

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 agm005138164
data_agm005138164
_cell_length_a     3.28859
_cell_length_b     9.73847
_cell_length_c     9.73847
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       311.88282
_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 0.67766 0.17766 1.00000
  Pu2 Pu 0.00000 0.32234 0.82234 1.00000
  Pu3 Pu 0.00000 0.17766 0.32234 1.00000
  Pu4 Pu 0.00000 0.82234 0.67766 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.12009 0.62009 1.00000
  B2 B 0.00000 0.87991 0.37991 1.00000
  B3 B 0.00000 0.62009 0.87991 1.00000
  B4 B 0.00000 0.37991 0.12009 1.00000
  Ir1 Ir 0.50000 0.22848 0.06973 1.00000
  Ir2 Ir 0.50000 0.77152 0.93027 1.00000
  Ir3 Ir 0.50000 0.06973 0.77152 1.00000
  Ir4 Ir 0.50000 0.72848 0.43027 1.00000
  Ir5 Ir 0.50000 0.93027 0.22848 1.00000
  Ir6 Ir 0.50000 0.27152 0.56973 1.00000
  Ir7 Ir 0.50000 0.56973 0.72848 1.00000
  Ir8 Ir 0.50000 0.43027 0.27152 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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