B9C
Alexandria ALEXAlex-ID: agm005243403 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB9_7_spg1
B13C2 B
2023-05-08 00:09:23.036513
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005243403).
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 agm005243403
data_agm005243403
_cell_length_a 4.31380
_cell_length_b 4.84036
_cell_length_c 7.39793
_cell_angle_alpha 84.86522
_cell_angle_beta 81.09532
_cell_angle_gamma 80.01264
_cell_volume 149.98494
_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 0.96304 0.26132 0.69713 1.00000
B2 B 0.90387 0.64580 0.60369 1.00000
B3 B 0.16924 0.12690 0.04242 1.00000
B4 B 0.38848 0.56069 0.17992 1.00000
B5 B 0.81607 0.77351 0.35902 1.00000
B6 B 0.22127 0.70576 0.43113 1.00000
B7 B 0.84395 0.97518 0.13851 1.00000
B8 B 0.37127 0.92479 0.85450 1.00000
B9 B 0.23853 0.60870 0.86668 1.00000
B10 B 0.74056 0.96368 0.71380 1.00000
B11 B 0.81500 0.61469 0.15429 1.00000
B12 B 0.56720 0.13056 0.29511 1.00000
B13 B 0.37620 0.10845 0.63194 1.00000
B14 B 0.60507 0.47358 0.35104 1.00000
B15 B 0.53550 0.87995 0.05382 1.00000
B16 B 0.26402 0.47365 0.65782 1.00000
B17 B 0.65916 0.34717 0.56967 1.00000
B18 B 0.96316 0.01399 0.89115 1.00000
C1 C 0.15672 0.45383 0.06139 1.00000
C2 C 0.40169 0.95778 0.44698 1.00000
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