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KPaI6

Alexandria ALEX

Alex-ID: agm003768751 · Space group: C2/m (#12)

Basic Information

Formula
KPaI6
Alex-ID
agm003768751
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
413.16
ų
Cell a
7.4383
Å
Cell b
7.4383
Å
Cell c
8.1575
Å
α angle
74.25
°
β angle
74.25
°
γ angle
93.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPaI6
K
1.00 · 12.5%
Pa
1.00 · 12.5%
I
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-1.0638
eV/atom
Corrected total energy
-28.4117
eV
Raw total energy
-28.4117
eV

Electronic Structure

Indirect band gap
1.3654
eV
Direct band gap
1.3749
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_340_spg12

Decomposition

KPaI6

Computed at

2022-04-20 03:04:09.627250

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: agm003768751).

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 agm003768751
data_agm003768751
_cell_length_a     7.43831
_cell_length_b     7.43831
_cell_length_c     8.15752
_cell_angle_alpha  74.25152
_cell_angle_beta   74.25152
_cell_angle_gamma  93.91617
_cell_volume       413.15529
_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 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  I1 I 0.10834 0.72653 0.27995 1.00000
  I2 I 0.72653 0.10834 0.27995 1.00000
  I3 I 0.27347 0.89166 0.72005 1.00000
  I4 I 0.89166 0.27347 0.72005 1.00000
  I5 I 0.29564 0.29564 0.98516 1.00000
  I6 I 0.70436 0.70436 0.01484 1.00000
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