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HEAS Data Platform · Materials Science Database

K12H5Cl3

Alexandria ALEX

Alex-ID: agm001819982 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
K12H5Cl3
Alex-ID
agm001819982
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,875.94
ų
Cell a
15.5168
Å
Cell b
15.5168
Å
Cell c
15.5168
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K12H5Cl3
Cl
12.00 · 15.0%
H
20.00 · 25.0%
K
48.00 · 60.0%

Energy & Stability

Energy above hull
0.2048
eV/atom
Formation energy
-0.6045
eV/atom
Corrected total energy
-181.1088
eV
Raw total energy
-181.1088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
40.5752
Total magnetisation
12.1722
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

KH K KCl

Computed at

2021-07-23 21:21:12.748619

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: agm001819982).

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 agm001819982
data_agm001819982
_cell_length_a     15.51675
_cell_length_b     15.51675
_cell_length_c     15.51675
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2875.94471
_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
  Cl1 Cl 0.75000 0.37500 0.12500 1.00000
  Cl2 Cl 0.87500 0.75000 0.12500 1.00000
  Cl3 Cl 0.37500 0.75000 0.62500 1.00000
  Cl4 Cl 0.25000 0.12500 0.37500 1.00000
  Cl5 Cl 0.87500 0.12500 0.25000 1.00000
  Cl6 Cl 0.37500 0.62500 0.25000 1.00000
  Cl7 Cl 0.62500 0.37500 0.75000 1.00000
  Cl8 Cl 0.12500 0.87500 0.75000 1.00000
  Cl9 Cl 0.75000 0.87500 0.62500 1.00000
  Cl10 Cl 0.62500 0.25000 0.37500 1.00000
  Cl11 Cl 0.12500 0.25000 0.87500 1.00000
  Cl12 Cl 0.25000 0.62500 0.87500 1.00000
  H1 H 0.12500 0.37500 0.25000 1.00000
  H2 H 0.00000 0.50000 0.00000 1.00000
  H3 H 0.00000 0.00000 0.00000 1.00000
  H4 H 0.37500 0.25000 0.12500 1.00000
  H5 H 0.50000 0.00000 0.50000 1.00000
  H6 H 0.50000 0.50000 0.00000 1.00000
  H7 H 0.12500 0.75000 0.37500 1.00000
  H8 H 0.75000 0.12500 0.87500 1.00000
  H9 H 0.75000 0.62500 0.37500 1.00000
  H10 H 0.37500 0.12500 0.75000 1.00000
  H11 H 0.62500 0.87500 0.25000 1.00000
  H12 H 0.50000 0.50000 0.50000 1.00000
  H13 H 0.50000 0.00000 0.00000 1.00000
  H14 H 0.00000 0.00000 0.50000 1.00000
  H15 H 0.25000 0.37500 0.62500 1.00000
  H16 H 0.25000 0.87500 0.12500 1.00000
  H17 H 0.00000 0.50000 0.50000 1.00000
  H18 H 0.87500 0.25000 0.62500 1.00000
  H19 H 0.62500 0.75000 0.87500 1.00000
  H20 H 0.87500 0.62500 0.75000 1.00000
  K1 K 0.70602 0.12374 0.02156 1.00000
  K2 K 0.31554 0.52156 0.39782 1.00000
  K3 K 0.97844 0.37626 0.29398 1.00000
  K4 K 0.52156 0.20602 0.12374 1.00000
  K5 K 0.58228 0.70602 0.68446 1.00000
  K6 K 0.97844 0.60218 0.18446 1.00000
  K7 K 0.31554 0.79398 0.41772 1.00000
  K8 K 0.10218 0.91772 0.12374 1.00000
  K9 K 0.60218 0.97844 0.68446 1.00000
  K10 K 0.70602 0.58228 0.18446 1.00000
  K11 K 0.79398 0.47844 0.37626 1.00000
  K12 K 0.81554 0.89782 0.02156 1.00000
  K13 K 0.12374 0.70602 0.52156 1.00000
  K14 K 0.37626 0.39782 0.08228 1.00000
  K15 K 0.08228 0.89782 0.37626 1.00000
  K16 K 0.41772 0.12374 0.60218 1.00000
  K17 K 0.08228 0.18446 0.20602 1.00000
  K18 K 0.47844 0.68446 0.10218 1.00000
  K19 K 0.81554 0.91772 0.29398 1.00000
  K20 K 0.12374 0.41772 0.10218 1.00000
  K21 K 0.37626 0.97844 0.79398 1.00000
  K22 K 0.60218 0.62374 0.41772 1.00000
  K23 K 0.89782 0.81554 0.52156 1.00000
  K24 K 0.79398 0.31554 0.91772 1.00000
  K25 K 0.39782 0.37626 0.58228 1.00000
  K26 K 0.10218 0.18446 0.47844 1.00000
  K27 K 0.20602 0.68446 0.08228 1.00000
  K28 K 0.18446 0.08228 0.70602 1.00000
  K29 K 0.62374 0.02156 0.20602 1.00000
  K30 K 0.87626 0.58228 0.89782 1.00000
  K31 K 0.52156 0.31554 0.89782 1.00000
  K32 K 0.58228 0.87626 0.39782 1.00000
  K33 K 0.91772 0.81554 0.79398 1.00000
  K34 K 0.91772 0.10218 0.62374 1.00000
  K35 K 0.87626 0.29398 0.47844 1.00000
  K36 K 0.18446 0.10218 0.97844 1.00000
  K37 K 0.62374 0.60218 0.91772 1.00000
  K38 K 0.39782 0.02156 0.31554 1.00000
  K39 K 0.29398 0.41772 0.81554 1.00000
  K40 K 0.20602 0.52156 0.62374 1.00000
  K41 K 0.89782 0.08228 0.87626 1.00000
  K42 K 0.68446 0.20602 0.58228 1.00000
  K43 K 0.47844 0.79398 0.87626 1.00000
  K44 K 0.02156 0.39782 0.81554 1.00000
  K45 K 0.41772 0.29398 0.31554 1.00000
  K46 K 0.02156 0.62374 0.70602 1.00000
  K47 K 0.68446 0.47844 0.60218 1.00000
  K48 K 0.29398 0.87626 0.97844 1.00000
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