K3Rb6Ti2Al2Si8Cl3O26
Alexandria ALEXAlex-ID: agm010216855 · Space group: C2/m (#12)
Basic Information
Formula
K3Rb6Ti2Al2Si8Cl3O26
Alex-ID
agm010216855
Elements
7
Sites
50
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
815.01
ų
Cell a
9.9422
Å
Cell b
9.9422
Å
Cell c
9.4125
Å
α angle
81.69
°
β angle
98.31
°
γ angle
65.39
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3Rb6Ti2Al2Si8Cl3O26
K
3.00 · 6.0%
Rb
6.00 · 12.0%
Ti
2.00 · 4.0%
Al
2.00 · 4.0%
Si
8.00 · 16.0%
Cl
3.00 · 6.0%
O
26.00 · 52.0%
Energy & Stability
Energy above hull
0.0299
eV/atom
Formation energy
-3.0209
eV/atom
Corrected total energy
-359.4970
eV
Raw total energy
-341.2374
eV
Electronic Structure
Indirect band gap
3.0650
eV
Direct band gap
3.0650
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
A2B2C3D3E6F8G26_0_spg2
Decomposition
Rb2Ti(SiO3)3 K2Ti(SiO3)3 K4Al3Si3ClO12 RbCl
Computed at
2025-03-12 07:54:03
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: agm010216855).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010216855
data_agm010216855
_cell_length_a 9.94225
_cell_length_b 9.94225
_cell_length_c 9.41249
_cell_angle_alpha 81.68581
_cell_angle_beta 98.31419
_cell_angle_gamma 65.38872
_cell_volume 815.01119
_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 0.60835 0.60835 0.50000 1.00000
K2 K 0.39165 0.39165 0.50000 1.00000
K3 K 0.50000 0.50000 0.00000 1.00000
Rb1 Rb 0.65561 0.05647 0.89498 1.00000
Rb2 Rb 0.94353 0.34439 0.89498 1.00000
Rb3 Rb 0.34439 0.94353 0.10502 1.00000
Rb4 Rb 0.05647 0.65561 0.10502 1.00000
Rb5 Rb 0.90232 0.09768 0.63932 1.00000
Rb6 Rb 0.09768 0.90232 0.36068 1.00000
Ti1 Ti 0.50000 0.00000 0.50000 1.00000
Ti2 Ti 0.00000 0.50000 0.50000 1.00000
Al1 Al 0.68787 0.68787 0.00000 1.00000
Al2 Al 0.31213 0.31213 0.00000 1.00000
Si1 Si 0.17081 0.63004 0.73732 1.00000
Si2 Si 0.36996 0.82919 0.73732 1.00000
Si3 Si 0.82919 0.36996 0.26268 1.00000
Si4 Si 0.63004 0.17081 0.26268 1.00000
Si5 Si 0.84051 0.73048 0.72208 1.00000
Si6 Si 0.26952 0.15949 0.72208 1.00000
Si7 Si 0.15949 0.26952 0.27792 1.00000
Si8 Si 0.73048 0.84051 0.27792 1.00000
Cl1 Cl 0.36811 0.63189 0.25348 1.00000
Cl2 Cl 0.63189 0.36811 0.74652 1.00000
Cl3 Cl 0.00000 0.00000 0.00000 1.00000
O1 O 0.70047 0.89526 0.63939 1.00000
O2 O 0.10474 0.29953 0.63939 1.00000
O3 O 0.29953 0.10474 0.36061 1.00000
O4 O 0.89526 0.70047 0.36061 1.00000
O5 O 0.99942 0.75451 0.74801 1.00000
O6 O 0.24549 0.00058 0.74801 1.00000
O7 O 0.00058 0.24549 0.25199 1.00000
O8 O 0.75451 0.99942 0.25199 1.00000
O9 O 0.81556 0.67899 0.88657 1.00000
O10 O 0.32101 0.18444 0.88657 1.00000
O11 O 0.18444 0.32101 0.11343 1.00000
O12 O 0.67899 0.81556 0.11343 1.00000
O13 O 0.24659 0.49763 0.89024 1.00000
O14 O 0.50237 0.75341 0.89024 1.00000
O15 O 0.75341 0.50237 0.10976 1.00000
O16 O 0.49763 0.24659 0.10976 1.00000
O17 O 0.87336 0.59025 0.63810 1.00000
O18 O 0.40975 0.12664 0.63810 1.00000
O19 O 0.12664 0.40975 0.36190 1.00000
O20 O 0.59025 0.87336 0.36190 1.00000
O21 O 0.27325 0.72675 0.72558 1.00000
O22 O 0.72675 0.27325 0.27442 1.00000
O23 O 0.15338 0.56537 0.59037 1.00000
O24 O 0.43463 0.84662 0.59037 1.00000
O25 O 0.84662 0.43463 0.40963 1.00000
O26 O 0.56537 0.15338 0.40963 1.00000
