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K6H2Cl

Alexandria ALEX

Alex-ID: agm097943323 · Space group: P1 (#1)

Basic Information

Formula
K6H2Cl
Alex-ID
agm097943323
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
390.03
ų
Cell a
6.4823
Å
Cell b
4.3148
Å
Cell c
14.0930
Å
α angle
98.31
°
β angle
90.32
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6H2Cl
K
6.00 · 66.7%
H
2.00 · 22.2%
Cl
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0733
eV/atom
Formation energy
-0.5460
eV/atom
Corrected total energy
-19.2601
eV
Raw total energy
-19.2601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6284_spg1

Decomposition

KH K KCl

Computed at

2025-04-06 23:55:13

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: agm097943323).

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 agm097943323
data_agm097943323
_cell_length_a     6.48229
_cell_length_b     4.31480
_cell_length_c     14.09299
_cell_angle_alpha  98.31333
_cell_angle_beta   90.32024
_cell_angle_gamma  89.97152
_cell_volume       390.03007
_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 0.51061 0.90007 0.01302 1.00000
  K2 K 0.08861 0.67723 0.53244 1.00000
  K3 K 0.53205 0.74487 0.68495 1.00000
  K4 K 0.53036 0.10046 0.37902 1.00000
  K5 K 0.00544 0.30715 0.81613 1.00000
  K6 K 0.01702 0.49826 0.19698 1.00000
  H1 H 0.94821 0.75679 0.70891 1.00000
  H2 H 0.36857 0.19242 0.56852 1.00000
  Cl1 Cl 0.49911 0.32274 0.85002 1.00000
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