Ca3Bi2Au
Alexandria ALEXAlex-ID: agm005750134 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_315_spg62
Ca5Bi3Au CaBiAu
2023-08-07 07:20:13.862123
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005750134).
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 agm005750134
data_agm005750134
_cell_length_a 4.72312
_cell_length_b 12.30056
_cell_length_c 12.72328
_cell_angle_alpha 89.99999
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 739.18485
_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
Ca1 Ca 0.25000 0.37381 0.04855 1.00000
Ca2 Ca 0.75000 0.62619 0.95145 1.00000
Ca3 Ca 0.75000 0.87381 0.45145 1.00000
Ca4 Ca 0.25000 0.12619 0.54855 1.00000
Ca5 Ca 0.25000 0.70428 0.22856 1.00000
Ca6 Ca 0.75000 0.29572 0.77144 1.00000
Ca7 Ca 0.75000 0.20428 0.27144 1.00000
Ca8 Ca 0.25000 0.79572 0.72856 1.00000
Ca9 Ca 0.25000 0.44994 0.37430 1.00000
Ca10 Ca 0.75000 0.55006 0.62570 1.00000
Ca11 Ca 0.75000 0.94994 0.12570 1.00000
Ca12 Ca 0.25000 0.05006 0.87430 1.00000
Bi1 Bi 0.25000 0.68812 0.49989 1.00000
Bi2 Bi 0.75000 0.31188 0.50011 1.00000
Bi3 Bi 0.75000 0.18812 0.00011 1.00000
Bi4 Bi 0.25000 0.81188 0.99989 1.00000
Bi5 Bi 0.25000 0.99062 0.31420 1.00000
Bi6 Bi 0.75000 0.00938 0.68580 1.00000
Bi7 Bi 0.75000 0.49062 0.18580 1.00000
Bi8 Bi 0.25000 0.50938 0.81420 1.00000
Au1 Au 0.25000 0.13976 0.13430 1.00000
Au2 Au 0.75000 0.86024 0.86570 1.00000
Au3 Au 0.75000 0.63976 0.36570 1.00000
Au4 Au 0.25000 0.36024 0.63430 1.00000
