KAl3(SO7)2
Alexandria ALEXAlex-ID: agm005278034 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D14_0_spg155
KAl(SO4)2 KO12 Al2(SO4)3 Al2O3
2023-05-08 08:12:07.272711
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005278034).
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
@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…
# CIF generated by HEAS from Alexandria entry agm005278034
data_agm005278034
_cell_length_a 7.73456
_cell_length_b 7.73456
_cell_length_c 7.73456
_cell_angle_alpha 53.60279
_cell_angle_beta 53.60279
_cell_angle_gamma 53.60279
_cell_volume 278.22563
_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 0.00000 0.00000 0.00000 1.00000
Al1 Al 0.00000 0.00000 0.50000 1.00000
Al2 Al 0.00000 0.50000 0.00000 1.00000
Al3 Al 0.50000 0.00000 0.00000 1.00000
S1 S 0.70934 0.70934 0.70934 1.00000
S2 S 0.29066 0.29066 0.29066 1.00000
O1 O 0.63689 0.63689 0.63689 1.00000
O2 O 0.36311 0.36311 0.36311 1.00000
O3 O 0.85364 0.85364 0.50468 1.00000
O4 O 0.85364 0.50468 0.85364 1.00000
O5 O 0.50468 0.85364 0.85364 1.00000
O6 O 0.14636 0.14636 0.49532 1.00000
O7 O 0.14636 0.49532 0.14636 1.00000
O8 O 0.49532 0.14636 0.14636 1.00000
O9 O 0.74314 0.74314 0.08560 1.00000
O10 O 0.74314 0.08560 0.74314 1.00000
O11 O 0.08560 0.74314 0.74314 1.00000
O12 O 0.25686 0.25686 0.91440 1.00000
O13 O 0.25686 0.91440 0.25686 1.00000
O14 O 0.91440 0.25686 0.25686 1.00000
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