BaZn2H7
Alexandria ALEXAlex-ID: agm006202036 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_540_spg2
ZnH2 BaZnH4 H2
2023-12-29 01:16:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006202036).
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 agm006202036
data_agm006202036
_cell_length_a 6.48999
_cell_length_b 7.32774
_cell_length_c 4.75821
_cell_angle_alpha 125.89469
_cell_angle_beta 44.41636
_cell_angle_gamma 117.12701
_cell_volume 128.01884
_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 0.05734 0.86366 0.42505 1.00000
H2 H 0.88920 0.84837 0.56871 1.00000
H3 H 0.48243 0.57744 0.78717 1.00000
H4 H 0.03401 0.14587 0.23224 1.00000
H5 H 0.47136 0.85434 0.49981 1.00000
H6 H 0.46443 0.13453 0.20632 1.00000
H7 H 0.91286 0.56560 0.76022 1.00000
Zn1 Zn 0.38707 0.10881 0.91788 1.00000
Zn2 Zn 0.56020 0.60292 0.07442 1.00000
Ba1 Ba 0.97349 0.35586 0.99636 1.00000
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