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KPaCl14

Alexandria ALEX

Alex-ID: agm005803438 · Space group: P1 (#1)

Basic Information

Formula
KPaCl14
Alex-ID
agm005803438
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
662.10
ų
Cell a
8.9286
Å
Cell b
8.5422
Å
Cell c
10.5598
Å
α angle
87.47
°
β angle
84.31
°
γ angle
123.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPaCl14
K
1.00 · 6.3%
Pa
1.00 · 6.3%
Cl
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-1.3849
eV/atom
Corrected total energy
-50.3129
eV
Raw total energy
-50.3129
eV

Electronic Structure

Indirect band gap
0.4244
eV
Direct band gap
0.4644
eV
DOS at Fermi level
-0.0424
Total magnetisation
1.9478
μB

Additional Information

Prototype ID

ABC14_45_spg1

Decomposition

Pa2Cl13 KCl7 Cl2

Computed at

2023-07-18 22:43:17.232351

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: agm005803438).

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 agm005803438
data_agm005803438
_cell_length_a     8.92864
_cell_length_b     8.54215
_cell_length_c     10.55979
_cell_angle_alpha  87.47176
_cell_angle_beta   84.30511
_cell_angle_gamma  123.68075
_cell_volume       662.09516
_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 0.33499 0.64520 0.88816 1.00000
  Pa1 Pa 0.83391 0.14203 0.02074 1.00000
  Cl1 Cl 0.44896 0.56930 0.45965 1.00000
  Cl2 Cl 0.74185 0.31432 0.54339 1.00000
  Cl3 Cl 0.93693 0.48166 0.05308 1.00000
  Cl4 Cl 0.94414 0.64108 0.41733 1.00000
  Cl5 Cl 0.53399 0.07309 0.95668 1.00000
  Cl6 Cl 0.44368 0.07034 0.58238 1.00000
  Cl7 Cl 0.73069 0.80491 0.97772 1.00000
  Cl8 Cl 0.69007 0.02626 0.25255 1.00000
  Cl9 Cl 0.99543 0.26657 0.78895 1.00000
  Cl10 Cl 0.14382 0.22550 0.07818 1.00000
  Cl11 Cl 0.18987 0.85902 0.69985 1.00000
  Cl12 Cl 0.17365 0.85000 0.30200 1.00000
  Cl13 Cl 0.58256 0.66204 0.63874 1.00000
  Cl14 Cl 0.27545 0.36867 0.34060 1.00000
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