Co2AuBr6
Alexandria ALEXAlex-ID: agm005658765 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_785_spg72
CoBr3 Au
2023-07-06 20:49:16.514059
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005658765).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005658765
data_agm005658765
_cell_length_a 6.54756
_cell_length_b 10.20003
_cell_length_c 10.20003
_cell_angle_alpha 88.54097
_cell_angle_beta 74.02283
_cell_angle_gamma 74.02282
_cell_volume 628.66687
_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
Co1 Co 0.17987 0.65308 0.81555 1.00000
Co2 Co 0.32013 0.18445 0.34692 1.00000
Co3 Co 0.82013 0.34692 0.18445 1.00000
Co4 Co 0.67987 0.81555 0.65308 1.00000
Au1 Au 0.25000 0.27829 0.72171 1.00000
Au2 Au 0.75000 0.72171 0.27829 1.00000
Br1 Br 0.35695 0.76065 0.62388 1.00000
Br2 Br 0.14305 0.37612 0.23935 1.00000
Br3 Br 0.64305 0.23935 0.37612 1.00000
Br4 Br 0.85695 0.62388 0.76065 1.00000
Br5 Br 0.90160 0.83221 0.42753 1.00000
Br6 Br 0.59840 0.57247 0.16779 1.00000
Br7 Br 0.09840 0.16779 0.57247 1.00000
Br8 Br 0.40160 0.42753 0.83221 1.00000
Br9 Br 0.08124 0.78268 0.01421 1.00000
Br10 Br 0.41876 0.98579 0.21732 1.00000
Br11 Br 0.91876 0.21732 0.98579 1.00000
Br12 Br 0.58124 0.01421 0.78268 1.00000
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