K6Na3Ti2Al2Si8Br3O26
Alexandria ALEXAlex-ID: agm010225503 · Space group: C2/m (#12)
Basic Information
Formula
K6Na3Ti2Al2Si8Br3O26
Alex-ID
agm010225503
Elements
7
Sites
50
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
778.92
ų
Cell a
9.8100
Å
Cell b
9.8100
Å
Cell c
9.2617
Å
α angle
81.85
°
β angle
98.15
°
γ angle
64.96
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K6Na3Ti2Al2Si8Br3O26
K
6.00 · 12.0%
Na
3.00 · 6.0%
Ti
2.00 · 4.0%
Al
2.00 · 4.0%
Si
8.00 · 16.0%
Br
3.00 · 6.0%
O
26.00 · 52.0%
Energy & Stability
Energy above hull
0.0090
eV/atom
Formation energy
-2.9746
eV/atom
Corrected total energy
-359.8963
eV
Raw total energy
-341.6368
eV
Electronic Structure
Indirect band gap
3.0999
eV
Direct band gap
3.1008
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1384
μB
Additional Information
Prototype ID
A2B2C3D3E6F8G26_0_spg2
Decomposition
Na2TiSiO5 K2Ti(SiO3)3 KAlSiO4 KAlSi3O8 KBr
Computed at
2024-12-05 21:27:50
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: agm010225503).
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 agm010225503
data_agm010225503
_cell_length_a 9.81005
_cell_length_b 9.81005
_cell_length_c 9.26171
_cell_angle_alpha 81.85035
_cell_angle_beta 98.14965
_cell_angle_gamma 64.96274
_cell_volume 778.92072
_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 0.64380 0.06053 0.89056 1.00000
K2 K 0.93947 0.35620 0.89056 1.00000
K3 K 0.35620 0.93947 0.10944 1.00000
K4 K 0.06053 0.64380 0.10944 1.00000
K5 K 0.89794 0.10206 0.63475 1.00000
K6 K 0.10206 0.89794 0.36525 1.00000
Na1 Na 0.62182 0.62182 0.50000 1.00000
Na2 Na 0.37818 0.37818 0.50000 1.00000
Na3 Na 0.50000 0.50000 0.00000 1.00000
Ti1 Ti 0.50000 0.00000 0.50000 1.00000
Ti2 Ti 0.00000 0.50000 0.50000 1.00000
Al1 Al 0.68305 0.68305 0.00000 1.00000
Al2 Al 0.31695 0.31695 0.00000 1.00000
Si1 Si 0.17556 0.62859 0.73596 1.00000
Si2 Si 0.37141 0.82444 0.73596 1.00000
Si3 Si 0.82444 0.37141 0.26404 1.00000
Si4 Si 0.62859 0.17556 0.26404 1.00000
Si5 Si 0.83797 0.73621 0.72308 1.00000
Si6 Si 0.26379 0.16203 0.72308 1.00000
Si7 Si 0.16203 0.26379 0.27692 1.00000
Si8 Si 0.73621 0.83797 0.27692 1.00000
Br1 Br 0.38330 0.61670 0.27308 1.00000
Br2 Br 0.61670 0.38330 0.72692 1.00000
Br3 Br 0.00000 0.00000 0.00000 1.00000
O1 O 0.70126 0.90912 0.64658 1.00000
O2 O 0.09088 0.29874 0.64658 1.00000
O3 O 0.29874 0.09088 0.35342 1.00000
O4 O 0.90912 0.70126 0.35342 1.00000
O5 O 0.00163 0.75358 0.74800 1.00000
O6 O 0.24642 0.99837 0.74800 1.00000
O7 O 0.99837 0.24642 0.25200 1.00000
O8 O 0.75358 0.00163 0.25200 1.00000
O9 O 0.81667 0.67581 0.88985 1.00000
O10 O 0.32419 0.18333 0.88985 1.00000
O11 O 0.18333 0.32419 0.11015 1.00000
O12 O 0.67581 0.81667 0.11015 1.00000
O13 O 0.26091 0.50566 0.89756 1.00000
O14 O 0.49434 0.73909 0.89756 1.00000
O15 O 0.73909 0.49434 0.10244 1.00000
O16 O 0.50566 0.26091 0.10244 1.00000
O17 O 0.86279 0.59985 0.63116 1.00000
O18 O 0.40015 0.13721 0.63116 1.00000
O19 O 0.13721 0.40015 0.36884 1.00000
O20 O 0.59985 0.86279 0.36884 1.00000
O21 O 0.26583 0.73417 0.70299 1.00000
O22 O 0.73417 0.26583 0.29701 1.00000
O23 O 0.16315 0.54803 0.59676 1.00000
O24 O 0.45197 0.83685 0.59676 1.00000
O25 O 0.83685 0.45197 0.40324 1.00000
O26 O 0.54803 0.16315 0.40324 1.00000
