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Pu2In5

Alexandria ALEX

Alex-ID: agm010132897 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Pu2In5
Alex-ID
agm010132897
Elements
2
Sites
14
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
345.48
ų
Cell a
4.9774
Å
Cell b
4.0696
Å
Cell c
17.0558
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2In5
Pu
4.00 · 28.6%
In
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1577
eV/atom
Formation energy
-0.0375
eV/atom
Corrected total energy
-85.5496
eV
Raw total energy
-85.5496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
23.7737
Total magnetisation
-0.1797
μB

Additional Information

Prototype ID

A2B5_92_spg59

Decomposition

PuIn PuIn3

Computed at

2024-07-10 08:29:07.335243

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: agm010132897).

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 agm010132897
data_agm010132897
_cell_length_a     4.97736
_cell_length_b     4.06958
_cell_length_c     17.05581
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       345.47892
_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 0.00000 0.24290 1.00000
  Pu2 Pu 0.00000 0.50000 0.75710 1.00000
  Pu3 Pu 0.00000 0.00000 0.65936 1.00000
  Pu4 Pu 0.50000 0.50000 0.34064 1.00000
  In1 In 0.00000 0.00000 0.91527 1.00000
  In2 In 0.50000 0.50000 0.08473 1.00000
  In3 In 0.00000 0.00000 0.08768 1.00000
  In4 In 0.50000 0.50000 0.91232 1.00000
  In5 In 0.50000 0.00000 0.77954 1.00000
  In6 In 0.00000 0.50000 0.22046 1.00000
  In7 In 0.00000 0.00000 0.36572 1.00000
  In8 In 0.50000 0.50000 0.63428 1.00000
  In9 In 0.50000 0.00000 0.49721 1.00000
  In10 In 0.00000 0.50000 0.50279 1.00000
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