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Pu(InI2)2

Alexandria ALEX

Alex-ID: agm006044705 · Space group: P2/m (#10)

Basic Information

Formula
Pu(InI2)2
Alex-ID
agm006044705
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
304.53
ų
Cell a
4.6803
Å
Cell b
6.8964
Å
Cell c
10.1190
Å
α angle
111.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(InI2)2
I
4.00 · 57.1%
In
2.00 · 28.6%
Pu
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
-0.6613
eV/atom
Corrected total energy
-30.7006
eV
Raw total energy
-30.7006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
16.9120
Total magnetisation
5.6610
μB

Additional Information

Prototype ID

AB2C4_1057_spg10

Decomposition

InI PuI3 In

Computed at

2023-09-29 11:14:24

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: agm006044705).

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 agm006044705
data_agm006044705
_cell_length_a     4.68029
_cell_length_b     6.89644
_cell_length_c     10.11896
_cell_angle_alpha  111.18812
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       304.53403
_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
  I1 I 0.50000 0.75266 0.85597 1.00000
  I2 I 0.00000 0.18333 0.72319 1.00000
  I3 I 0.50000 0.39026 0.14414 1.00000
  I4 I 0.00000 0.95957 0.27692 1.00000
  In1 In 0.50000 0.84881 0.53635 1.00000
  In2 In 0.50000 0.29409 0.46374 1.00000
  Pu1 Pu 0.00000 0.07146 0.00005 1.00000
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