CaB2H
Alexandria ALEXAlex-ID: agm005228912 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_8712_spg62
CaB4 CaH2
2023-05-07 03:17:18.109146
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005228912).
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 agm005228912
data_agm005228912
_cell_length_a 3.17196
_cell_length_b 3.41152
_cell_length_c 16.99906
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 183.95029
_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 0.25000 0.46645 0.61611 1.00000
Ca2 Ca 0.25000 0.03355 0.11611 1.00000
Ca3 Ca 0.75000 0.53355 0.38389 1.00000
Ca4 Ca 0.75000 0.96645 0.88389 1.00000
B1 B 0.25000 0.94253 0.48750 1.00000
B2 B 0.25000 0.55747 0.98750 1.00000
B3 B 0.75000 0.05747 0.51250 1.00000
B4 B 0.75000 0.44253 0.01250 1.00000
B5 B 0.25000 0.53275 0.24926 1.00000
B6 B 0.25000 0.96725 0.74926 1.00000
B7 B 0.75000 0.46725 0.75074 1.00000
B8 B 0.75000 0.03275 0.25074 1.00000
H1 H 0.25000 0.60649 0.46206 1.00000
H2 H 0.25000 0.89351 0.96206 1.00000
H3 H 0.75000 0.39351 0.53794 1.00000
H4 H 0.75000 0.10649 0.03794 1.00000
Get direct link