Ba2As3(HAu2)2
Alexandria ALEXAlex-ID: agm006629672 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3D4_147_spg1
AsH9 BaAsAu AsH Au
2024-02-26 17:35:10
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006629672).
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 agm006629672
data_agm006629672
_cell_length_a 4.71708
_cell_length_b 6.82140
_cell_length_c 8.76685
_cell_angle_alpha 98.02520
_cell_angle_beta 94.91753
_cell_angle_gamma 113.70880
_cell_volume 252.60403
_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 0.21789 0.67451 0.29628 1.00000
Ba2 Ba 0.65898 0.33977 0.72357 1.00000
As1 As 0.43685 0.93596 0.95345 1.00000
As2 As 0.32933 0.75460 0.67992 1.00000
As3 As 0.50000 0.26775 0.33914 1.00000
H1 H 0.64191 0.57603 0.06078 1.00000
H2 H 0.17268 0.32150 0.89104 1.00000
Au1 Au 0.89172 0.83938 0.02589 1.00000
Au2 Au 0.92744 0.12956 0.36208 1.00000
Au3 Au 0.87892 0.86478 0.60763 1.00000
Au4 Au 0.34428 0.29615 0.06022 1.00000
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