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Li(PaI4)2

Alexandria ALEX

Alex-ID: agm003516248 · Space group: C2/m (#12)

Basic Information

Formula
Li(PaI4)2
Alex-ID
agm003516248
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
547.69
ų
Cell a
8.1317
Å
Cell b
8.7743
Å
Cell c
8.7743
Å
α angle
75.07
°
β angle
70.33
°
γ angle
70.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(PaI4)2
Li
1.00 · 9.1%
Pa
2.00 · 18.2%
I
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0783
eV/atom
Formation energy
-0.8851
eV/atom
Corrected total energy
-43.0486
eV
Raw total energy
-43.0486
eV

Electronic Structure

Indirect band gap
0.2042
eV
Direct band gap
0.2135
eV
DOS at Fermi level
3.6696
Total magnetisation
1.0090
μB

Additional Information

Prototype ID

AB2C8_345_spg12

Decomposition

PaI3 PaI4 LiI

Computed at

2022-03-15 20:06:24.546065

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: agm003516248).

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 agm003516248
data_agm003516248
_cell_length_a     8.13168
_cell_length_b     8.77427
_cell_length_c     8.77427
_cell_angle_alpha  75.07433
_cell_angle_beta   70.32697
_cell_angle_gamma  70.32697
_cell_volume       547.69495
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.52615 0.89916 0.89916 1.00000
  Pa2 Pa 0.47385 0.10084 0.10084 1.00000
  I1 I 0.23742 0.23943 0.85044 1.00000
  I2 I 0.76258 0.14956 0.76057 1.00000
  I3 I 0.27982 0.78624 0.78624 1.00000
  I4 I 0.72018 0.21376 0.21376 1.00000
  I5 I 0.23742 0.85044 0.23943 1.00000
  I6 I 0.76258 0.76057 0.14956 1.00000
  I7 I 0.81877 0.68293 0.68293 1.00000
  I8 I 0.18123 0.31707 0.31707 1.00000
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