KB
Alexandria ALEXAlex-ID: agm004467809 · Space group: P2_12_12_1 (#19)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB_2387_spg19
K3B20 K
2022-05-29 12:55:04.853799
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004467809).
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 agm004467809
data_agm004467809
_cell_length_a 6.35196
_cell_length_b 8.43487
_cell_length_c 8.42039
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 451.14729
_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 0.86598 0.96269 0.21053 1.00000
K2 K 0.36598 0.53731 0.78947 1.00000
K3 K 0.13402 0.46269 0.28947 1.00000
K4 K 0.63402 0.03731 0.71053 1.00000
K5 K 0.13395 0.96096 0.79150 1.00000
K6 K 0.63395 0.53904 0.20850 1.00000
K7 K 0.86605 0.46096 0.70850 1.00000
K8 K 0.36605 0.03904 0.29150 1.00000
B1 B 0.28076 0.24932 0.99841 1.00000
B2 B 0.78076 0.25068 0.00159 1.00000
B3 B 0.71924 0.74932 0.50159 1.00000
B4 B 0.21924 0.75068 0.49841 1.00000
B5 B 0.46931 0.74751 0.49937 1.00000
B6 B 0.96931 0.75249 0.50063 1.00000
B7 B 0.53069 0.24751 0.00063 1.00000
B8 B 0.03069 0.25249 0.99937 1.00000
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