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Pu2I5

Alexandria ALEX

Alex-ID: agm010146751 · Space group: P2_1/m (#11)

Basic Information

Formula
Pu2I5
Alex-ID
agm010146751
Elements
2
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
601.83
ų
Cell a
4.3608
Å
Cell b
9.1771
Å
Cell c
15.0733
Å
α angle
93.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2I5
Pu
4.00 · 28.6%
I
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0975
eV/atom
Corrected total energy
-88.1934
eV
Raw total energy
-88.1934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
57.8186
Total magnetisation
0.1491
μB

Additional Information

Prototype ID

A2B5_71_spg11

Decomposition

Pu2I5

Computed at

2024-05-04 09:25:06.486815

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: agm010146751).

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 agm010146751
data_agm010146751
_cell_length_a     4.36076
_cell_length_b     9.17706
_cell_length_c     15.07326
_cell_angle_alpha  93.88595
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       601.82857
_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 0.75000 0.93106 0.85219 1.00000
  Pu2 Pu 0.25000 0.06894 0.14781 1.00000
  Pu3 Pu 0.75000 0.40694 0.35933 1.00000
  Pu4 Pu 0.25000 0.59306 0.64067 1.00000
  I1 I 0.75000 0.18892 0.01677 1.00000
  I2 I 0.25000 0.81108 0.98323 1.00000
  I3 I 0.75000 0.57238 0.80287 1.00000
  I4 I 0.25000 0.42762 0.19713 1.00000
  I5 I 0.75000 0.85156 0.63012 1.00000
  I6 I 0.25000 0.14844 0.36988 1.00000
  I7 I 0.75000 0.35275 0.57041 1.00000
  I8 I 0.25000 0.64725 0.42959 1.00000
  I9 I 0.75000 0.85999 0.21315 1.00000
  I10 I 0.25000 0.14001 0.78685 1.00000
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