Ba(CuBi2)4
Alexandria ALEXAlex-ID: agm097745971 · Space group: Amm2 (#38)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_1167_spg6
BaBi2 Bi Cu
2025-06-13 11:59:28
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097745971).
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 agm097745971
data_agm097745971
_cell_length_a 4.29175
_cell_length_b 10.09933
_cell_length_c 10.10094
_cell_angle_alpha 57.49649
_cell_angle_beta 89.99406
_cell_angle_gamma 89.99215
_cell_volume 369.23343
_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 0.03875 0.02419 0.02517 1.00000
Cu1 Cu 0.03811 0.82530 0.82195 1.00000
Cu2 Cu 0.03804 0.52033 0.00464 1.00000
Cu3 Cu 0.03872 0.50028 0.50405 1.00000
Cu4 Cu 0.03816 0.00621 0.51793 1.00000
Bi1 Bi 0.53828 0.34755 0.01334 1.00000
Bi2 Bi 0.53880 0.69205 0.34211 1.00000
Bi3 Bi 0.03906 0.66869 0.66782 1.00000
Bi4 Bi 0.53822 0.03384 0.68762 1.00000
Bi5 Bi 0.53835 0.00864 0.34848 1.00000
Bi6 Bi 0.03855 0.34068 0.33952 1.00000
Bi7 Bi 0.53880 0.34105 0.69720 1.00000
Bi8 Bi 0.53818 0.69118 0.03018 1.00000
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