K2Li2Al3Si3BrO12
Alexandria ALEXAlex-ID: agm010256199 · Space group: P-4 (#81)
Basic Information
Formula
K2Li2Al3Si3BrO12
Alex-ID
agm010256199
Elements
6
Sites
46
Space group
P-4 (#81)
Crystal system
tetragonal
Volume
722.50
ų
Cell a
8.9468
Å
Cell b
8.9468
Å
Cell c
9.0261
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2Li2Al3Si3BrO12
K
4.00 · 8.7%
Li
4.00 · 8.7%
Al
6.00 · 13.0%
Si
6.00 · 13.0%
Br
2.00 · 4.3%
O
24.00 · 52.2%
Energy & Stability
Energy above hull
0.0155
eV/atom
Formation energy
-3.0634
eV/atom
Corrected total energy
-330.3337
eV
Raw total energy
-313.4787
eV
Electronic Structure
Indirect band gap
4.2925
eV
Direct band gap
4.2950
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2734
μB
Additional Information
Prototype ID
AB2C2D3E3F12_0_spg81
Decomposition
KAlSiO4 LiAlSiO4 KBr
Computed at
2025-01-22 19:08:03
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: agm010256199).
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 agm010256199
data_agm010256199
_cell_length_a 8.94683
_cell_length_b 8.94683
_cell_length_c 9.02607
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 722.49820
_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 0.65396 0.84518 0.41233 1.00000
K2 K 0.34604 0.15482 0.41233 1.00000
K3 K 0.15482 0.65396 0.58767 1.00000
K4 K 0.84518 0.34604 0.58767 1.00000
Li1 Li 0.78805 0.71373 0.96000 1.00000
Li2 Li 0.21195 0.28627 0.96000 1.00000
Li3 Li 0.28627 0.78805 0.04000 1.00000
Li4 Li 0.71373 0.21195 0.04000 1.00000
Al1 Al 0.49427 0.75017 0.76082 1.00000
Al2 Al 0.50573 0.24983 0.76082 1.00000
Al3 Al 0.00000 0.00000 0.00000 1.00000
Al4 Al 0.24983 0.49427 0.23918 1.00000
Al5 Al 0.75017 0.50573 0.23918 1.00000
Al6 Al 0.00000 0.00000 0.50000 1.00000
Si1 Si 0.74981 0.00470 0.75988 1.00000
Si2 Si 0.25019 0.99530 0.75988 1.00000
Si3 Si 0.50000 0.50000 0.00000 1.00000
Si4 Si 0.00470 0.25019 0.24012 1.00000
Si5 Si 0.99530 0.74981 0.24012 1.00000
Si6 Si 0.50000 0.50000 0.50000 1.00000
Br1 Br 0.50000 0.00000 0.13922 1.00000
Br2 Br 0.00000 0.50000 0.86078 1.00000
O1 O 0.32542 0.83742 0.82141 1.00000
O2 O 0.67458 0.16258 0.82141 1.00000
O3 O 0.85153 0.92855 0.89204 1.00000
O4 O 0.14847 0.07145 0.89204 1.00000
O5 O 0.57286 0.63649 0.90126 1.00000
O6 O 0.42714 0.36351 0.90126 1.00000
O7 O 0.36351 0.57286 0.09874 1.00000
O8 O 0.63649 0.42714 0.09874 1.00000
O9 O 0.07145 0.85153 0.10796 1.00000
O10 O 0.92855 0.14847 0.10796 1.00000
O11 O 0.83742 0.67458 0.17859 1.00000
O12 O 0.16258 0.32542 0.17859 1.00000
O13 O 0.11792 0.62675 0.29122 1.00000
O14 O 0.88208 0.37325 0.29122 1.00000
O15 O 0.95304 0.84662 0.38828 1.00000
O16 O 0.04696 0.15338 0.38828 1.00000
O17 O 0.64485 0.54594 0.39885 1.00000
O18 O 0.35515 0.45406 0.39885 1.00000
O19 O 0.45406 0.64485 0.60115 1.00000
O20 O 0.54594 0.35515 0.60115 1.00000
O21 O 0.84662 0.04696 0.61172 1.00000
O22 O 0.15338 0.95304 0.61172 1.00000
O23 O 0.62675 0.88208 0.70878 1.00000
O24 O 0.37325 0.11792 0.70878 1.00000
