Ba2P2Au
Alexandria ALEXAlex-ID: agm005961782 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_1401_spg12
BaP BaPAu
2023-08-04 04:55:22.056931
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005961782).
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 agm005961782
data_agm005961782
_cell_length_a 4.45505
_cell_length_b 6.35088
_cell_length_c 11.15419
_cell_angle_alpha 74.90644
_cell_angle_beta 78.47636
_cell_angle_gamma 69.46298
_cell_volume 283.27944
_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 0.29702 0.75884 0.64742 1.00000
Ba2 Ba 0.08751 0.73050 0.09418 1.00000
Ba3 Ba 0.70298 0.24116 0.35258 1.00000
Ba4 Ba 0.91249 0.26950 0.90582 1.00000
P1 P 0.96051 0.65801 0.42073 1.00000
P2 P 0.34686 0.16223 0.14415 1.00000
P3 P 0.03949 0.34199 0.57927 1.00000
P4 P 0.65314 0.83777 0.85585 1.00000
Au1 Au 0.42934 0.81732 0.32350 1.00000
Au2 Au 0.57066 0.18268 0.67650 1.00000
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