K4Ca5
Alexandria ALEXAlex-ID: agm005503059 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A4B5_12_spg139
Ca K
2023-03-19 13:23:26.735026
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005503059).
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 agm005503059
data_agm005503059
_cell_length_a 10.32460
_cell_length_b 10.32460
_cell_length_c 10.32460
_cell_angle_alpha 92.75687
_cell_angle_beta 92.75687
_cell_angle_gamma 154.66272
_cell_volume 459.51996
_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 0.32824 0.00000 0.32824 1.00000
K2 K 0.67176 0.00000 0.67176 1.00000
K3 K 0.00000 0.67176 0.67176 1.00000
K4 K 0.00000 0.32824 0.32824 1.00000
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
Ca2 Ca 0.33937 0.66063 0.00000 1.00000
Ca3 Ca 0.66063 0.33937 0.00000 1.00000
Ca4 Ca 0.66063 0.66063 0.32126 1.00000
Ca5 Ca 0.33937 0.33937 0.67874 1.00000
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