KCa2H3
Alexandria ALEXAlex-ID: agm006445461 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_183_spg12
CaH2 K Ca
2024-02-27 11:31:39.250381
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006445461).
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 agm006445461
data_agm006445461
_cell_length_a 8.76139
_cell_length_b 8.76139
_cell_length_c 8.60374
_cell_angle_alpha 77.52488
_cell_angle_beta 77.52488
_cell_angle_gamma 24.85886
_cell_volume 270.76147
_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 0.83297 0.83297 0.60316 1.00000
K2 K 0.16703 0.16703 0.39684 1.00000
Ca1 Ca 0.50188 0.50188 0.78389 1.00000
Ca2 Ca 0.49812 0.49812 0.21611 1.00000
Ca3 Ca 0.84115 0.84115 0.03274 1.00000
Ca4 Ca 0.15885 0.15885 0.96726 1.00000
H1 H 0.29975 0.29975 0.89461 1.00000
H2 H 0.93113 0.93113 0.80007 1.00000
H3 H 0.57851 0.57851 0.96552 1.00000
H4 H 0.42149 0.42149 0.03448 1.00000
H5 H 0.06887 0.06887 0.19993 1.00000
H6 H 0.70025 0.70025 0.10539 1.00000
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