Ba4H2Au
Alexandria ALEXAlex-ID: agm096560934 · Space group: Pmm2 (#25)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_1850_spg12
Ba3Au BaH2
2025-04-10 18:56:56
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096560934).
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 agm096560934
data_agm096560934
_cell_length_a 4.16353
_cell_length_b 6.02508
_cell_length_c 9.96106
_cell_angle_alpha 89.95169
_cell_angle_beta 89.99319
_cell_angle_gamma 89.99135
_cell_volume 249.87901
_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 0.06638 0.31230 0.07153 1.00000
Ba2 Ba 0.57309 0.34108 0.57135 1.00000
Ba3 Ba 0.07237 0.81014 0.34617 1.00000
Ba4 Ba 0.07348 0.80991 0.79673 1.00000
H1 H 0.07030 0.82192 0.07140 1.00000
H2 H 0.07317 0.58652 0.57136 1.00000
Au1 Au 0.57121 0.81813 0.07146 1.00000
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