CaH5
Alexandria ALEXAlex-ID: agm099055656 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5_1995_spg62
CaH10 CaH2
2025-06-13 13:39:21
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm099055656).
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 agm099055656
data_agm099055656
_cell_length_a 4.29266
_cell_length_b 6.15803
_cell_length_c 8.46810
_cell_angle_alpha 90.01778
_cell_angle_beta 89.99841
_cell_angle_gamma 89.99999
_cell_volume 223.84823
_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
Ca1 Ca 0.00000 0.95623 0.26184 1.00000
Ca2 Ca 0.99999 0.04376 0.76153 1.00000
Ca3 Ca 0.49999 0.54376 0.73813 1.00000
Ca4 Ca 0.50002 0.45625 0.23845 1.00000
H1 H 0.26125 0.06235 0.02069 1.00000
H2 H 0.73871 0.93195 0.00101 1.00000
H3 H 0.76127 0.43784 0.97928 1.00000
H4 H 0.23869 0.56822 0.99905 1.00000
H5 H 0.23849 0.56196 0.47924 1.00000
H6 H 0.76139 0.43150 0.49895 1.00000
H7 H 0.73850 0.93785 0.52079 1.00000
H8 H 0.26140 0.06834 0.50104 1.00000
H9 H 0.26133 0.93197 0.00097 1.00000
H10 H 0.73875 0.06234 0.02073 1.00000
H11 H 0.76129 0.56824 0.99900 1.00000
H12 H 0.23873 0.43782 0.97932 1.00000
H13 H 0.23861 0.43153 0.49896 1.00000
H14 H 0.76151 0.56193 0.47923 1.00000
H15 H 0.73860 0.06834 0.50106 1.00000
H16 H 0.26149 0.93786 0.52076 1.00000
H17 H 0.50000 0.82502 0.25716 1.00000
H18 H 0.49998 0.17505 0.75725 1.00000
H19 H 0.00001 0.67498 0.74283 1.00000
H20 H 0.00001 0.32494 0.24274 1.00000
