Ca7Bi4N
Alexandria ALEXAlex-ID: agm003669367 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C7_98_spg12
Ca11Bi10 Ca3BiN Ca16Bi11
2022-04-20 12:29:46.830951
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003669367).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm003669367
data_agm003669367
_cell_length_a 5.13961
_cell_length_b 9.52294
_cell_length_c 8.91618
_cell_angle_alpha 79.81608
_cell_angle_beta 73.24869
_cell_angle_gamma 74.34441
_cell_volume 400.04680
_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 0.77602 0.86201 0.58595 1.00000
Ca2 Ca 0.22398 0.13799 0.41405 1.00000
Ca3 Ca 0.05930 0.76763 0.11376 1.00000
Ca4 Ca 0.94070 0.23237 0.88624 1.00000
Ca5 Ca 0.36280 0.54396 0.73044 1.00000
Ca6 Ca 0.50000 0.00000 0.00000 1.00000
Ca7 Ca 0.63720 0.45604 0.26956 1.00000
Bi1 Bi 0.58489 0.21815 0.61206 1.00000
Bi2 Bi 0.41511 0.78185 0.38794 1.00000
Bi3 Bi 0.72151 0.65395 0.90303 1.00000
Bi4 Bi 0.27849 0.34605 0.09697 1.00000
N1 N 0.00000 0.00000 0.00000 1.00000
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