Navigation

HEAS Data Platform · Materials Science Database

KPCl3

Alexandria ALEX

Alex-ID: agm005756326 · Space group: P1 (#1)

Basic Information

Formula
KPCl3
Alex-ID
agm005756326
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
358.11
ų
Cell a
5.3896
Å
Cell b
8.0475
Å
Cell c
9.8142
Å
α angle
92.44
°
β angle
58.53
°
γ angle
99.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPCl3
K
2.00 · 20.0%
P
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0852
eV/atom
Formation energy
-1.4255
eV/atom
Corrected total energy
-34.8025
eV
Raw total energy
-34.8025
eV

Electronic Structure

Indirect band gap
3.0454
eV
Direct band gap
3.1094
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0410
μB

Additional Information

Prototype ID

ABC3_8661_spg1

Decomposition

PCl3 P KCl

Computed at

2023-07-05 13:58:52.060421

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: agm005756326).

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 agm005756326
data_agm005756326
_cell_length_a     5.38963
_cell_length_b     8.04748
_cell_length_c     9.81418
_cell_angle_alpha  92.44208
_cell_angle_beta   58.52921
_cell_angle_gamma  99.07906
_cell_volume       358.10805
_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 0.50587 0.01845 0.49381 1.00000
  K2 K 0.49975 0.94355 0.00396 1.00000
  P1 P 0.98082 0.44487 0.51939 1.00000
  P2 P 0.97821 0.44186 0.75588 1.00000
  Cl1 Cl 0.00598 0.70278 0.47123 1.00000
  Cl2 Cl 0.87525 0.11523 0.65668 1.00000
  Cl3 Cl 0.10183 0.70167 0.78258 1.00000
  Cl4 Cl 0.88196 0.00852 0.14415 1.00000
  Cl5 Cl 0.52486 0.42757 0.90523 1.00000
  Cl6 Cl 0.42562 0.42512 0.37487 1.00000
Get direct link