Ba5Hg2H
Alexandria ALEXAlex-ID: agm006014491 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_881_spg62
Ba2Hg Ba BaH2
2023-07-10 18:06:53.729939
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006014491).
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 agm006014491
data_agm006014491
_cell_length_a 4.55681
_cell_length_b 15.35983
_cell_length_c 20.80555
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1456.21698
_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 0.25000 0.74593 0.87495 1.00000
Ba2 Ba 0.75000 0.25407 0.12505 1.00000
Ba3 Ba 0.75000 0.75407 0.37495 1.00000
Ba4 Ba 0.25000 0.24593 0.62505 1.00000
Ba5 Ba 0.25000 0.53188 0.32011 1.00000
Ba6 Ba 0.75000 0.46812 0.67989 1.00000
Ba7 Ba 0.75000 0.96812 0.82011 1.00000
Ba8 Ba 0.25000 0.03188 0.17989 1.00000
Ba9 Ba 0.25000 0.63507 0.53757 1.00000
Ba10 Ba 0.75000 0.36493 0.46243 1.00000
Ba11 Ba 0.75000 0.86493 0.03757 1.00000
Ba12 Ba 0.25000 0.13507 0.96243 1.00000
Ba13 Ba 0.75000 0.74867 0.70185 1.00000
Ba14 Ba 0.25000 0.25133 0.29815 1.00000
Ba15 Ba 0.25000 0.75133 0.20185 1.00000
Ba16 Ba 0.75000 0.24867 0.79815 1.00000
Ba17 Ba 0.25000 0.97164 0.59394 1.00000
Ba18 Ba 0.75000 0.02836 0.40606 1.00000
Ba19 Ba 0.75000 0.52836 0.09394 1.00000
Ba20 Ba 0.25000 0.47164 0.90606 1.00000
Hg1 Hg 0.25000 0.68029 0.03307 1.00000
Hg2 Hg 0.75000 0.31971 0.96693 1.00000
Hg3 Hg 0.75000 0.81971 0.53307 1.00000
Hg4 Hg 0.25000 0.18029 0.46693 1.00000
Hg5 Hg 0.25000 0.09120 0.74095 1.00000
Hg6 Hg 0.75000 0.90880 0.25905 1.00000
Hg7 Hg 0.75000 0.40880 0.24095 1.00000
Hg8 Hg 0.25000 0.59120 0.75905 1.00000
H1 H 0.75000 0.79778 0.82572 1.00000
H2 H 0.25000 0.20222 0.17428 1.00000
H3 H 0.25000 0.70222 0.32572 1.00000
H4 H 0.75000 0.29778 0.67428 1.00000
