CaB2H3
Alexandria ALEXAlex-ID: agm005233716 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_4470_spg62
CaB6 Ca(BH)12 CaH2
2023-05-09 13:21:48.298999
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005233716).
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 agm005233716
data_agm005233716
_cell_length_a 3.42840
_cell_length_b 3.53706
_cell_length_c 16.63892
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 201.77098
_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 0.49946 0.61426 1.00000
Ca2 Ca 0.25000 0.00054 0.11426 1.00000
Ca3 Ca 0.75000 0.50054 0.38574 1.00000
Ca4 Ca 0.75000 0.99946 0.88574 1.00000
B1 B 0.25000 0.94860 0.47783 1.00000
B2 B 0.25000 0.55140 0.97783 1.00000
B3 B 0.75000 0.05140 0.52217 1.00000
B4 B 0.75000 0.44860 0.02217 1.00000
B5 B 0.25000 0.52219 0.25038 1.00000
B6 B 0.25000 0.97781 0.75038 1.00000
B7 B 0.75000 0.47781 0.74962 1.00000
B8 B 0.75000 0.02219 0.24962 1.00000
H1 H 0.25000 0.04336 0.40523 1.00000
H2 H 0.25000 0.45664 0.90523 1.00000
H3 H 0.75000 0.95664 0.59477 1.00000
H4 H 0.75000 0.54336 0.09477 1.00000
H5 H 0.25000 0.60219 0.47046 1.00000
H6 H 0.25000 0.89781 0.97046 1.00000
H7 H 0.75000 0.39781 0.52954 1.00000
H8 H 0.75000 0.10219 0.02954 1.00000
H9 H 0.25000 0.94580 0.82250 1.00000
H10 H 0.25000 0.55420 0.32250 1.00000
H11 H 0.75000 0.05420 0.17750 1.00000
H12 H 0.75000 0.44580 0.67750 1.00000
