Ba2Au(CO)2
Alexandria ALEXAlex-ID: agm005236791 · Space group: P4/mmm (#123)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D2_124_spg139
BaAu2 BaCO3 BaO C
2023-05-06 15:02:49.813124
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005236791).
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 agm005236791
data_agm005236791
_cell_length_a 8.94272
_cell_length_b 8.94272
_cell_length_c 8.94272
_cell_angle_alpha 140.83832
_cell_angle_beta 140.83832
_cell_angle_gamma 56.58261
_cell_volume 282.92196
_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 0.61972 0.11972 0.50000 1.00000
Ba2 Ba 0.38028 0.88028 0.50000 1.00000
Ba3 Ba 0.11972 0.61972 0.50000 1.00000
Ba4 Ba 0.88028 0.38028 0.50000 1.00000
Au1 Au 0.50000 0.50000 0.00000 1.00000
Au2 Au 0.00000 0.00000 0.00000 1.00000
C1 C 0.29055 0.29055 0.00000 1.00000
C2 C 0.70945 0.70945 0.00000 1.00000
C3 C 0.21000 0.21000 0.00000 1.00000
C4 C 0.79000 0.79000 0.00000 1.00000
O1 O 0.75009 0.24991 0.00000 1.00000
O2 O 0.75009 0.75009 0.50017 1.00000
O3 O 0.24991 0.24991 0.49983 1.00000
O4 O 0.24991 0.75009 0.00000 1.00000
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