K3Ca2
Alexandria ALEXAlex-ID: agm005508295 · Space group: Fdd2 (#43)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3_127_spg43
Ca K
2023-03-20 07:59:54.575962
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005508295).
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 agm005508295
data_agm005508295
_cell_length_a 20.77004
_cell_length_b 19.51817
_cell_length_c 7.63666
_cell_angle_alpha 88.48467
_cell_angle_beta 69.95084
_cell_angle_gamma 21.56449
_cell_volume 568.53389
_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 0.50175 0.70212 0.46627 1.00000
K2 K 0.32986 0.46627 0.70212 1.00000
K3 K 0.54788 0.74825 0.92014 1.00000
K4 K 0.78373 0.92014 0.74825 1.00000
K5 K 0.97577 0.02423 0.02423 1.00000
K6 K 0.22577 0.27423 0.27423 1.00000
Ca1 Ca 0.88214 0.20674 0.60063 1.00000
Ca2 Ca 0.31049 0.60063 0.20674 1.00000
Ca3 Ca 0.04326 0.36786 0.93951 1.00000
Ca4 Ca 0.64937 0.93951 0.36786 1.00000
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