K2Ba
Alexandria ALEXAlex-ID: agm071008997 · Space group: I4_132 (#214)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_8429_spg214
Ba K
2024-08-17 02:42:49.554039
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071008997).
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 agm071008997
data_agm071008997
_cell_length_a 14.37138
_cell_length_b 14.37138
_cell_length_c 14.37138
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2968.21843
_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 0.06466 0.00143 0.74888 1.00000
K2 K 0.43534 0.99857 0.24888 1.00000
K3 K 0.93534 0.50143 0.75112 1.00000
K4 K 0.56466 0.49857 0.25112 1.00000
K5 K 0.74888 0.06466 0.00143 1.00000
K6 K 0.24888 0.43534 0.99857 1.00000
K7 K 0.75112 0.93534 0.50143 1.00000
K8 K 0.25112 0.56466 0.49857 1.00000
K9 K 0.00143 0.74888 0.06466 1.00000
K10 K 0.99857 0.24888 0.43534 1.00000
K11 K 0.50143 0.75112 0.93534 1.00000
K12 K 0.49857 0.25112 0.56466 1.00000
K13 K 0.25143 0.81466 0.00112 1.00000
K14 K 0.24857 0.18534 0.50112 1.00000
K15 K 0.75143 0.68534 0.99888 1.00000
K16 K 0.74857 0.31466 0.49888 1.00000
K17 K 0.31466 0.49888 0.74857 1.00000
K18 K 0.68534 0.99888 0.75143 1.00000
K19 K 0.18534 0.50112 0.24857 1.00000
K20 K 0.81466 0.00112 0.25143 1.00000
K21 K 0.99888 0.75143 0.68534 1.00000
K22 K 0.49888 0.74857 0.31466 1.00000
K23 K 0.00112 0.25143 0.81466 1.00000
K24 K 0.50112 0.24857 0.18534 1.00000
Ba1 Ba 0.62500 0.49998 0.75002 1.00000
Ba2 Ba 0.87500 0.50002 0.25002 1.00000
Ba3 Ba 0.37500 0.99998 0.74998 1.00000
Ba4 Ba 0.12500 0.00002 0.24998 1.00000
Ba5 Ba 0.75002 0.62500 0.49998 1.00000
Ba6 Ba 0.25002 0.87500 0.50002 1.00000
Ba7 Ba 0.74998 0.37500 0.99998 1.00000
Ba8 Ba 0.24998 0.12500 0.00002 1.00000
Ba9 Ba 0.49998 0.75002 0.62500 1.00000
Ba10 Ba 0.50002 0.25002 0.87500 1.00000
Ba11 Ba 0.99998 0.74998 0.37500 1.00000
Ba12 Ba 0.00002 0.24998 0.12500 1.00000
