Ba2Ca2H5
Alexandria ALEXAlex-ID: agm007136253 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_129_spg46
CaH2 Ba BaH2
2024-03-05 12:08:18.134392
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007136253).
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 agm007136253
data_agm007136253
_cell_length_a 9.80316
_cell_length_b 9.80316
_cell_length_c 9.80316
_cell_angle_alpha 142.49683
_cell_angle_beta 137.44891
_cell_angle_gamma 57.99493
_cell_volume 384.46245
_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
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
Ba2 Ba 0.50000 0.50000 0.00000 1.00000
Ba3 Ba 0.63993 0.75000 0.88993 1.00000
Ba4 Ba 0.36007 0.25000 0.11007 1.00000
Ca1 Ca 0.95731 0.35171 0.60560 1.00000
Ca2 Ca 0.04269 0.64829 0.39440 1.00000
Ca3 Ca 0.24611 0.85171 0.39440 1.00000
Ca4 Ca 0.75389 0.14829 0.60560 1.00000
H1 H 0.82718 0.82718 0.50000 1.00000
H2 H 0.17282 0.67282 0.00000 1.00000
H3 H 0.82718 0.32718 0.00000 1.00000
H4 H 0.17282 0.17282 0.50000 1.00000
H5 H 0.58862 0.90247 0.68615 1.00000
H6 H 0.41138 0.09753 0.31385 1.00000
H7 H 0.71633 0.40247 0.31385 1.00000
H8 H 0.28367 0.59753 0.68615 1.00000
H9 H 0.00000 0.00000 0.50000 1.00000
H10 H 0.00000 0.50000 0.00000 1.00000
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