BC4
Alexandria ALEXAlex-ID: agm006147293 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4_835_spg88
B4C C
2023-08-18 12:08:21.234853
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006147293).
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 agm006147293
data_agm006147293
_cell_length_a 4.51700
_cell_length_b 4.47891
_cell_length_c 4.47277
_cell_angle_alpha 98.59597
_cell_angle_beta 100.22731
_cell_angle_gamma 131.85976
_cell_volume 61.73317
_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 0.18690 0.57398 0.84654 1.00000
B2 B 0.26310 0.77602 0.45346 1.00000
C1 C 0.40203 0.20886 0.60995 1.00000
C2 C 0.44940 0.34761 0.29512 1.00000
C3 C 0.61197 0.79615 0.40132 1.00000
C4 C 0.66327 0.96203 0.09951 1.00000
C5 C 0.78673 0.38797 0.20049 1.00000
C6 C 0.83803 0.55385 0.89868 1.00000
C7 C 0.00060 0.00239 0.00488 1.00000
C8 C 0.04797 0.14114 0.69005 1.00000
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