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KLi2PaI8

Alexandria ALEX

Alex-ID: agm004885998 · Space group: C2/m (#12)

Basic Information

Formula
KLi2PaI8
Alex-ID
agm004885998
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
537.45
ų
Cell a
7.3796
Å
Cell b
7.3796
Å
Cell c
10.2888
Å
α angle
85.76
°
β angle
85.76
°
γ angle
74.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLi2PaI8
K
1.00 · 8.3%
Li
2.00 · 16.7%
Pa
1.00 · 8.3%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1000
eV/atom
Formation energy
-1.0241
eV/atom
Corrected total energy
-39.1184
eV
Raw total energy
-39.1184
eV

Electronic Structure

Indirect band gap
0.1340
eV
Direct band gap
0.1351
eV
DOS at Fermi level
4.2870
Total magnetisation
0.1388
μB

Additional Information

Prototype ID

ABC2D8_293_spg12

Decomposition

KPaI6 LiI

Computed at

2023-01-01 22:26:10.546781

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: agm004885998).

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 agm004885998
data_agm004885998
_cell_length_a     7.37962
_cell_length_b     7.37962
_cell_length_c     10.28883
_cell_angle_alpha  85.76365
_cell_angle_beta   85.76365
_cell_angle_gamma  74.43880
_cell_volume       537.45173
_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
  K1 K 0.00000 0.00000 0.50000 1.00000
  Li1 Li 0.62727 0.62727 0.26064 1.00000
  Li2 Li 0.37273 0.37273 0.73936 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  I1 I 0.78182 0.25278 0.79452 1.00000
  I2 I 0.74881 0.74881 0.00165 1.00000
  I3 I 0.70274 0.70274 0.48958 1.00000
  I4 I 0.29726 0.29726 0.51042 1.00000
  I5 I 0.25119 0.25119 0.99835 1.00000
  I6 I 0.25278 0.78182 0.79452 1.00000
  I7 I 0.74722 0.21818 0.20548 1.00000
  I8 I 0.21818 0.74722 0.20548 1.00000
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