Ba2AcH6
Alexandria ALEXAlex-ID: agm005765663 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_663_spg12
AcH2 BaH2
2023-07-12 19:14:07.708314
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005765663).
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 agm005765663
data_agm005765663
_cell_length_a 4.32146
_cell_length_b 6.19470
_cell_length_c 7.51372
_cell_angle_alpha 114.35160
_cell_angle_beta 106.66607
_cell_angle_gamma 89.99449
_cell_volume 173.93386
_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 0.33316 0.33313 0.66627 1.00000
Ba2 Ba 0.66684 0.66687 0.33373 1.00000
Ac1 Ac 0.00000 0.00000 0.00000 1.00000
H1 H 0.84273 0.08052 0.68478 1.00000
H2 H 0.15737 0.39579 0.31524 1.00000
H3 H 0.15727 0.91948 0.31522 1.00000
H4 H 0.49997 0.22412 0.99997 1.00000
H5 H 0.84263 0.60421 0.68476 1.00000
H6 H 0.50003 0.77588 0.00003 1.00000
Get direct link