BaHgH4
Alexandria ALEXAlex-ID: agm005772230 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_133_spg62
BaHg4 HgH4 BaH2
2023-07-10 00:03:04.535343
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005772230).
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 agm005772230
data_agm005772230
_cell_length_a 5.41825
_cell_length_b 7.29947
_cell_length_c 9.16807
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 362.60019
_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 0.15026 0.18297 1.00000
Ba2 Ba 0.75000 0.84974 0.81703 1.00000
Ba3 Ba 0.25000 0.34974 0.68297 1.00000
Ba4 Ba 0.75000 0.65026 0.31703 1.00000
Hg1 Hg 0.75000 0.32452 0.94969 1.00000
Hg2 Hg 0.25000 0.82452 0.55031 1.00000
Hg3 Hg 0.75000 0.17548 0.44969 1.00000
Hg4 Hg 0.25000 0.67548 0.05031 1.00000
H1 H 0.25000 0.85174 0.35892 1.00000
H2 H 0.75000 0.14826 0.64108 1.00000
H3 H 0.51593 0.83341 0.08956 1.00000
H4 H 0.25000 0.52017 0.19980 1.00000
H5 H 0.75000 0.35174 0.14108 1.00000
H6 H 0.98407 0.83341 0.08956 1.00000
H7 H 0.25000 0.64826 0.85892 1.00000
H8 H 0.01593 0.33341 0.41044 1.00000
H9 H 0.01593 0.16659 0.91044 1.00000
H10 H 0.75000 0.02017 0.30020 1.00000
H11 H 0.98407 0.66659 0.58956 1.00000
H12 H 0.75000 0.47983 0.80020 1.00000
H13 H 0.48407 0.16659 0.91044 1.00000
H14 H 0.25000 0.97983 0.69980 1.00000
H15 H 0.51593 0.66659 0.58956 1.00000
H16 H 0.48407 0.33341 0.41044 1.00000
