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K8Al3Ga3Si6(ClO12)2

Alexandria ALEX

Alex-ID: agm010223779 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
K8Al3Ga3Si6(ClO12)2
Alex-ID
agm010223779
Elements
6
Sites
46
Space group
R3 (#146)
Crystal system
trigonal
Volume
838.17
ų
Cell a
9.4285
Å
Cell b
9.4285
Å
Cell c
9.4285
Å
α angle
90.03
°
β angle
90.03
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8Al3Ga3Si6(ClO12)2
K
8.00 · 17.4%
Al
3.00 · 6.5%
Ga
3.00 · 6.5%
Si
6.00 · 13.0%
Cl
2.00 · 4.3%
O
24.00 · 52.2%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-2.9047
eV/atom
Corrected total energy
-316.8013
eV
Raw total energy
-299.9464
eV

Electronic Structure

Indirect band gap
4.3624
eV
Direct band gap
4.3624
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2705
μB

Additional Information

Prototype ID

A2B3C3D6E8F24_0_spg146

Decomposition

K4Al3Si3ClO12 KGaSiO4 KCl

Computed at

2024-12-28 16:57:53

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: agm010223779).

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 agm010223779
data_agm010223779
_cell_length_a     9.42854
_cell_length_b     9.42854
_cell_length_c     9.42854
_cell_angle_alpha  90.03361
_cell_angle_beta   90.03361
_cell_angle_gamma  90.03361
_cell_volume       838.17116
_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 0.31552 0.31552 0.31552 1.00000
  K2 K 0.68328 0.31574 0.68021 1.00000
  K3 K 0.31574 0.68021 0.68328 1.00000
  K4 K 0.68021 0.68328 0.31574 1.00000
  K5 K 0.81840 0.18246 0.18597 1.00000
  K6 K 0.18597 0.81840 0.18246 1.00000
  K7 K 0.81768 0.81768 0.81768 1.00000
  K8 K 0.18246 0.18597 0.81840 1.00000
  Al1 Al 0.00093 0.50277 0.75014 1.00000
  Al2 Al 0.75014 0.00093 0.50277 1.00000
  Al3 Al 0.50277 0.75014 0.00093 1.00000
  Ga1 Ga 0.49907 0.25006 0.99746 1.00000
  Ga2 Ga 0.99746 0.49907 0.25006 1.00000
  Ga3 Ga 0.25006 0.99746 0.49907 1.00000
  Si1 Si 0.99919 0.25004 0.50346 1.00000
  Si2 Si 0.50346 0.99919 0.25004 1.00000
  Si3 Si 0.25004 0.50346 0.99919 1.00000
  Si4 Si 0.50086 0.99683 0.74998 1.00000
  Si5 Si 0.74998 0.50086 0.99683 1.00000
  Si6 Si 0.99683 0.74998 0.50086 1.00000
  Cl1 Cl 0.49887 0.49887 0.49887 1.00000
  Cl2 Cl 0.00080 0.00080 0.00080 1.00000
  O1 O 0.02708 0.33739 0.35539 1.00000
  O2 O 0.35539 0.02708 0.33739 1.00000
  O3 O 0.33739 0.35539 0.02708 1.00000
  O4 O 0.97636 0.35173 0.64281 1.00000
  O5 O 0.64434 0.02081 0.65500 1.00000
  O6 O 0.65628 0.35869 0.96248 1.00000
  O7 O 0.02081 0.65500 0.64434 1.00000
  O8 O 0.35869 0.96248 0.65628 1.00000
  O9 O 0.35173 0.64281 0.97636 1.00000
  O10 O 0.96248 0.65628 0.35869 1.00000
  O11 O 0.64281 0.97636 0.35173 1.00000
  O12 O 0.65500 0.64434 0.02081 1.00000
  O13 O 0.53373 0.14258 0.15620 1.00000
  O14 O 0.85511 0.15448 0.48234 1.00000
  O15 O 0.83661 0.46934 0.14424 1.00000
  O16 O 0.48234 0.85511 0.15448 1.00000
  O17 O 0.14424 0.83661 0.46934 1.00000
  O18 O 0.15620 0.53373 0.14258 1.00000
  O19 O 0.52701 0.85868 0.85169 1.00000
  O20 O 0.85868 0.85169 0.52701 1.00000
  O21 O 0.85169 0.52701 0.85868 1.00000
  O22 O 0.46934 0.14424 0.83661 1.00000
  O23 O 0.14258 0.15620 0.53373 1.00000
  O24 O 0.15448 0.48234 0.85511 1.00000
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