Navigation

HEAS Data Platform · Materials Science Database

K2Pa(IBr2)2

Alexandria ALEX

Alex-ID: agm004565474 · Space group: C2/m (#12)

Basic Information

Formula
K2Pa(IBr2)2
Alex-ID
agm004565474
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.00
ų
Cell a
8.1703
Å
Cell b
8.1199
Å
Cell c
8.1199
Å
α angle
58.48
°
β angle
61.98
°
γ angle
61.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Pa(IBr2)2
K
2.00 · 22.2%
Pa
1.00 · 11.1%
I
2.00 · 22.2%
Br
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-1.4911
eV/atom
Corrected total energy
-34.9143
eV
Raw total energy
-34.9143
eV

Electronic Structure

Indirect band gap
0.4794
eV
Direct band gap
0.4818
eV
DOS at Fermi level
0.4133
Total magnetisation
1.0057
μB

Additional Information

Prototype ID

AB2C2D4_264_spg12

Decomposition

K2PaBr6 K2PaI6

Computed at

2022-06-19 14:34:16.507369

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: agm004565474).

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 agm004565474
data_agm004565474
_cell_length_a     8.17034
_cell_length_b     8.11993
_cell_length_c     8.11993
_cell_angle_alpha  58.48279
_cell_angle_beta   61.98182
_cell_angle_gamma  61.98182
_cell_volume       387.00172
_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 0.29545 0.74978 0.74978 1.00000
  K2 K 0.70455 0.25022 0.25022 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  I1 I 0.15076 0.24161 0.24161 1.00000
  I2 I 0.84924 0.75839 0.75839 1.00000
  Br1 Br 0.32605 0.69283 0.18775 1.00000
  Br2 Br 0.67395 0.81225 0.30717 1.00000
  Br3 Br 0.67395 0.30717 0.81225 1.00000
  Br4 Br 0.32605 0.18775 0.69283 1.00000
Get direct link