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K2Ba5Cl12

Alexandria ALEX

Alex-ID: agm005652048 · Space group: C2/m (#12)

Basic Information

Formula
K2Ba5Cl12
Alex-ID
agm005652048
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
680.40
ų
Cell a
7.9728
Å
Cell b
9.5511
Å
Cell c
10.3344
Å
α angle
106.25
°
β angle
90.00
°
γ angle
114.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ba5Cl12
K
2.00 · 10.5%
Ba
5.00 · 26.3%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0684
eV/atom
Formation energy
-2.7374
eV/atom
Corrected total energy
-78.8753
eV
Raw total energy
-78.8752
eV

Electronic Structure

Indirect band gap
4.6289
eV
Direct band gap
4.6341
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2056
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

BaCl2 KCl

Computed at

2023-06-23 03:47:49.920624

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: agm005652048).

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 agm005652048
data_agm005652048
_cell_length_a     7.97282
_cell_length_b     9.55105
_cell_length_c     10.33445
_cell_angle_alpha  106.24665
_cell_angle_beta   90.00000
_cell_angle_gamma  114.66922
_cell_volume       680.39663
_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 0.76857 0.00000 0.00000 1.00000
  K2 K 0.23143 0.00000 0.00000 1.00000
  Ba1 Ba 0.30547 0.61093 0.64951 1.00000
  Ba2 Ba 0.31893 0.63786 0.15858 1.00000
  Ba3 Ba 0.00000 0.00000 0.50000 1.00000
  Ba4 Ba 0.68107 0.36214 0.84142 1.00000
  Ba5 Ba 0.69453 0.38907 0.35049 1.00000
  Cl1 Cl 0.95649 0.91298 0.19992 1.00000
  Cl2 Cl 0.08732 0.63251 0.89726 1.00000
  Cl3 Cl 0.54519 0.63251 0.89726 1.00000
  Cl4 Cl 0.09851 0.69094 0.43682 1.00000
  Cl5 Cl 0.59243 0.69094 0.43682 1.00000
  Cl6 Cl 0.49503 0.99007 0.77580 1.00000
  Cl7 Cl 0.50497 0.00993 0.22420 1.00000
  Cl8 Cl 0.90149 0.30906 0.56318 1.00000
  Cl9 Cl 0.40757 0.30906 0.56318 1.00000
  Cl10 Cl 0.91268 0.36749 0.10274 1.00000
  Cl11 Cl 0.45481 0.36749 0.10274 1.00000
  Cl12 Cl 0.04351 0.08702 0.80008 1.00000
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