BaCrH6
Alexandria ALEXAlex-ID: agm076110707 · Space group: Imm2 (#44)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_1099_spg12
BaCrH5 H2
2025-06-25 19:04:42
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076110707).
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 agm076110707
data_agm076110707
_cell_length_a 6.22206
_cell_length_b 5.32498
_cell_length_c 5.33023
_cell_angle_alpha 73.45465
_cell_angle_beta 54.22533
_cell_angle_gamma 54.31485
_cell_volume 115.95405
_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 0.09229 0.28277 0.40771 1.00000
Cr1 Cr 0.85567 0.01939 0.14437 1.00000
H1 H 0.14843 0.66303 0.78947 1.00000
H2 H 0.04179 0.22522 0.95991 1.00000
H3 H 0.64842 0.22503 0.96031 1.00000
H4 H 0.04131 0.83529 0.35008 1.00000
H5 H 0.27398 0.66431 0.78794 1.00000
H6 H 0.64812 0.83496 0.35020 1.00000
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