BaFe2H7
Alexandria ALEXAlex-ID: agm006209158 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_1114_spg6
BaFeH8 Ba2FeH6 Fe
2024-02-01 08:22:16
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006209158).
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 agm006209158
data_agm006209158
_cell_length_a 4.45401
_cell_length_b 3.22874
_cell_length_c 9.38586
_cell_angle_alpha 120.92489
_cell_angle_beta 68.18889
_cell_angle_gamma 136.30795
_cell_volume 79.98469
_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
H1 H 0.97396 0.51912 0.44504 1.00000
H2 H 0.97306 0.15220 0.57730 1.00000
H3 H 0.47274 0.47459 0.72184 1.00000
H4 H 0.97353 0.28998 0.25391 1.00000
H5 H 0.47476 0.57941 0.44933 1.00000
H6 H 0.47304 0.29204 0.26033 1.00000
H7 H 0.97252 0.54688 0.75440 1.00000
Fe1 Fe 0.47270 0.86650 0.65053 1.00000
Fe2 Fe 0.47276 0.93143 0.35660 1.00000
Ba1 Ba 0.97332 0.40523 0.99887 1.00000
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