Cu3BI6
Alexandria ALEXAlex-ID: agm002014353 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_2728_spg1
BI3 B Cu3I4
2021-09-18 02:45:11
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002014353).
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 agm002014353
data_agm002014353
_cell_length_a 12.60372
_cell_length_b 7.79663
_cell_length_c 4.30437
_cell_angle_alpha 75.11018
_cell_angle_beta 102.29129
_cell_angle_gamma 94.78103
_cell_volume 399.21849
_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
I1 I 0.28833 0.64330 0.17836 1.00000
I2 I 0.13911 0.02861 0.18556 1.00000
I3 I 0.80367 0.06839 0.49099 1.00000
I4 I 0.00685 0.58269 0.31157 1.00000
I5 I 0.63775 0.59613 0.14025 1.00000
I6 I 0.47969 0.12511 0.76010 1.00000
B1 B 0.14459 0.75143 0.22762 1.00000
Cu1 Cu 0.69117 0.10384 0.90431 1.00000
Cu2 Cu 0.59469 0.41998 0.69611 1.00000
Cu3 Cu 0.61352 0.23607 0.29389 1.00000
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