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K2Cl3

Alexandria ALEX

Alex-ID: agm005218151 · Space group: R-3c (#167)

Basic Information

Formula
K2Cl3
Alex-ID
agm005218151
Elements
2
Sites
10
Space group
R-3c (#167)
Crystal system
trigonal
Volume
387.26
ų
Cell a
7.6284
Å
Cell b
7.6284
Å
Cell c
8.8569
Å
α angle
64.49
°
β angle
64.49
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Cl3
K
4.00 · 40.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2409
eV/atom
Formation energy
-1.6898
eV/atom
Corrected total energy
-28.8299
eV
Raw total energy
-28.8299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.2733
Total magnetisation
2.0843
μB

Additional Information

Prototype ID

A2B3_774_spg15

Decomposition

KCl3 KCl

Computed at

2022-09-21 06:42:35

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: agm005218151).

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 agm005218151
data_agm005218151
_cell_length_a     7.62843
_cell_length_b     7.62843
_cell_length_c     8.85691
_cell_angle_alpha  64.49130
_cell_angle_beta   64.49130
_cell_angle_gamma  60.00000
_cell_volume       387.25792
_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 0.85586 0.85586 0.43241 1.00000
  K2 K 0.35586 0.35586 0.93241 1.00000
  K3 K 0.14414 0.14414 0.56759 1.00000
  K4 K 0.64414 0.64414 0.06759 1.00000
  Cl1 Cl 0.01857 0.75000 0.75000 1.00000
  Cl2 Cl 0.75000 0.48143 0.75000 1.00000
  Cl3 Cl 0.48143 0.01857 0.75000 1.00000
  Cl4 Cl 0.25000 0.51857 0.25000 1.00000
  Cl5 Cl 0.51857 0.98143 0.25000 1.00000
  Cl6 Cl 0.98143 0.25000 0.25000 1.00000
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