K5Ca
Alexandria ALEXAlex-ID: agm005447988 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5_2_spg8
Ca K
2023-03-21 08:12:56.927317
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005447988).
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
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# CIF generated by HEAS from Alexandria entry agm005447988
data_agm005447988
_cell_length_a 8.67226
_cell_length_b 8.67226
_cell_length_c 10.99594
_cell_angle_alpha 75.53581
_cell_angle_beta 75.53581
_cell_angle_gamma 29.20037
_cell_volume 389.78602
_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 0.33912 0.33912 0.31837 1.00000
K2 K 0.66576 0.66576 0.67284 1.00000
K3 K 0.60298 0.60298 0.27184 1.00000
K4 K 0.94315 0.94315 0.62361 1.00000
K5 K 0.27900 0.27900 0.95360 1.00000
Ca1 Ca 0.00333 0.00333 0.99308 1.00000
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