Ba5(HPb)2
Alexandria ALEXAlex-ID: agm007145579 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_1_spg46
Ba2Pb BaH2
2024-05-11 09:32:59.092784
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007145579).
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 agm007145579
data_agm007145579
_cell_length_a 12.45002
_cell_length_b 12.45002
_cell_length_c 12.45002
_cell_angle_alpha 143.04171
_cell_angle_beta 143.50148
_cell_angle_gamma 52.91884
_cell_volume 685.91888
_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 0.26779 0.76779 0.00000 1.00000
Ba2 Ba 0.73221 0.73221 0.50000 1.00000
Ba3 Ba 0.26779 0.26779 0.50000 1.00000
Ba4 Ba 0.73221 0.23221 0.00000 1.00000
Ba5 Ba 0.95405 0.35717 0.59688 1.00000
Ba6 Ba 0.04595 0.64283 0.40312 1.00000
Ba7 Ba 0.26029 0.85717 0.40312 1.00000
Ba8 Ba 0.73971 0.14283 0.59688 1.00000
Ba9 Ba 0.50000 0.00000 0.00000 1.00000
Ba10 Ba 0.50000 0.50000 0.50000 1.00000
H1 H 0.00000 0.50000 0.50000 1.00000
H2 H 0.50000 0.00000 0.50000 1.00000
H3 H 0.72400 0.25000 0.47400 1.00000
H4 H 0.27600 0.75000 0.52600 1.00000
Pb1 Pb 0.83623 0.87503 0.96120 1.00000
Pb2 Pb 0.16377 0.12497 0.03880 1.00000
Pb3 Pb 0.41383 0.37503 0.03880 1.00000
Pb4 Pb 0.58617 0.62497 0.96120 1.00000
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