Ba2Cu5B4
Alexandria ALEXAlex-ID: agm002201009 · Space group: Fmmm (#69)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C5_82_spg69
BaCu Cu BaB6
2018-10-12 23:55:54
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002201009).
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 agm002201009
data_agm002201009
_cell_length_a 6.17370
_cell_length_b 6.36102
_cell_length_c 5.85945
_cell_angle_alpha 74.99995
_cell_angle_beta 58.16098
_cell_angle_gamma 60.63438
_cell_volume 170.36537
_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
B1 B 0.76104 0.66496 0.81105 1.00000
B2 B 0.23921 0.33491 0.18884 1.00000
B3 B 0.57218 0.66505 0.18823 1.00000
B4 B 0.42793 0.33487 0.81190 1.00000
Ba1 Ba 0.83501 0.00155 0.32837 1.00000
Ba2 Ba 0.16473 0.99859 0.67160 1.00000
Cu1 Cu 0.49997 0.99990 0.00006 1.00000
Cu2 Cu 0.00001 0.49994 0.00009 1.00000
Cu3 Cu 0.49992 0.50012 0.00008 1.00000
Cu4 Cu 0.24837 0.50020 0.50022 1.00000
Cu5 Cu 0.75147 0.49991 0.49956 1.00000
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