BaH6C
Alexandria ALEXAlex-ID: agm079232177 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_259_spg12
H4C BaH2
2025-06-26 14:45:19
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079232177).
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
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# CIF generated by HEAS from Alexandria entry agm079232177
data_agm079232177
_cell_length_a 4.80116
_cell_length_b 4.37916
_cell_length_c 6.36921
_cell_angle_alpha 59.86875
_cell_angle_beta 47.33824
_cell_angle_gamma 70.72513
_cell_volume 85.15807
_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 0.80782 0.77615 0.80489 1.00000
H1 H 0.28245 0.26547 0.12090 1.00000
H2 H 0.50397 0.46513 0.47294 1.00000
H3 H 0.02191 0.70933 0.25819 1.00000
H4 H 0.50495 0.09509 0.43704 1.00000
H5 H 0.29138 0.30013 0.98480 1.00000
H6 H 0.03335 0.85907 0.11605 1.00000
C1 C 0.30416 0.27963 0.55519 1.00000
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