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Ac(PuI4)2

Alexandria ALEX

Alex-ID: agm003523943 · Space group: C2/m (#12)

Basic Information

Formula
Ac(PuI4)2
Alex-ID
agm003523943
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
539.61
ų
Cell a
8.9079
Å
Cell b
8.8128
Å
Cell c
8.8128
Å
α angle
60.74
°
β angle
67.27
°
γ angle
67.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(PuI4)2
Ac
1.00 · 9.1%
Pu
2.00 · 18.2%
I
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1262
eV/atom
Formation energy
-1.1431
eV/atom
Corrected total energy
-57.7472
eV
Raw total energy
-57.7472
eV

Electronic Structure

Indirect band gap
0.0084
eV
Direct band gap
0.0222
eV
DOS at Fermi level
30.4388
Total magnetisation
11.0000
μB

Additional Information

Prototype ID

AB2C8_394_spg12

Decomposition

Pu2I5 AcI3

Computed at

2022-04-25 20:53:19.844301

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: agm003523943).

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 agm003523943
data_agm003523943
_cell_length_a     8.90790
_cell_length_b     8.81278
_cell_length_c     8.81278
_cell_angle_alpha  60.73740
_cell_angle_beta   67.26528
_cell_angle_gamma  67.26528
_cell_volume       539.61470
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.43852 0.12847 0.12847 1.00000
  Pu2 Pu 0.56148 0.87153 0.87153 1.00000
  I1 I 0.73298 0.19275 0.74072 1.00000
  I2 I 0.26702 0.25928 0.80725 1.00000
  I3 I 0.69288 0.22352 0.22352 1.00000
  I4 I 0.30712 0.77648 0.77648 1.00000
  I5 I 0.73298 0.74072 0.19275 1.00000
  I6 I 0.26702 0.80725 0.25928 1.00000
  I7 I 0.15606 0.32899 0.32899 1.00000
  I8 I 0.84394 0.67101 0.67101 1.00000
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