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K5Pa2Cl12

Alexandria ALEX

Alex-ID: agm005644648 · Space group: C2/m (#12)

Basic Information

Formula
K5Pa2Cl12
Alex-ID
agm005644648
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
714.33
ų
Cell a
8.4238
Å
Cell b
8.7006
Å
Cell c
11.0946
Å
α angle
106.86
°
β angle
112.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Pa2Cl12
K
5.00 · 26.3%
Pa
2.00 · 10.5%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1232
eV/atom
Formation energy
-2.2055
eV/atom
Corrected total energy
-81.4592
eV
Raw total energy
-81.4592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0730
eV
DOS at Fermi level
8.4325
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

A2B5C12_322_spg12

Decomposition

K2PaCl6 Pa KCl

Computed at

2023-06-23 06:44:48.419128

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: agm005644648).

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 agm005644648
data_agm005644648
_cell_length_a     8.42378
_cell_length_b     8.70057
_cell_length_c     11.09461
_cell_angle_alpha  106.86217
_cell_angle_beta   112.31096
_cell_angle_gamma  89.99998
_cell_volume       714.33410
_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 0.75232 0.99497 0.50464 1.00000
  K2 K 0.71977 0.47215 0.43954 1.00000
  K3 K 0.00000 0.50000 0.00000 1.00000
  K4 K 0.28023 0.52785 0.56046 1.00000
  K5 K 0.24768 0.00503 0.49536 1.00000
  Pa1 Pa 0.74358 1.00000 0.00000 1.00000
  Pa2 Pa 0.25642 0.00000 1.00000 1.00000
  Cl1 Cl 0.92262 0.05196 0.84524 1.00000
  Cl2 Cl 0.31495 0.31268 0.12466 1.00000
  Cl3 Cl 0.80972 0.31268 0.12466 1.00000
  Cl4 Cl 0.47473 0.73471 0.46041 1.00000
  Cl5 Cl 0.98568 0.73471 0.46041 1.00000
  Cl6 Cl 0.58318 0.96212 0.16636 1.00000
  Cl7 Cl 0.41682 0.03788 0.83364 1.00000
  Cl8 Cl 0.52527 0.26529 0.53959 1.00000
  Cl9 Cl 0.01432 0.26529 0.53959 1.00000
  Cl10 Cl 0.68505 0.68732 0.87534 1.00000
  Cl11 Cl 0.19028 0.68732 0.87534 1.00000
  Cl12 Cl 0.07738 0.94804 0.15476 1.00000
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