MgB4C
Alexandria ALEXAlex-ID: agm005922645 · 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
ABC4_2670_spg12
Mg(BC)2 Mg(B6C)2 MgB2
2023-07-27 04:25:45.419497
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005922645).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005922645
data_agm005922645
_cell_length_a 5.76948
_cell_length_b 5.76947
_cell_length_c 7.16972
_cell_angle_alpha 46.00145
_cell_angle_beta 46.00144
_cell_angle_gamma 37.57153
_cell_volume 98.87394
_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
Mg1 Mg 0.83336 0.83336 0.78193 1.00000
Mg2 Mg 0.16664 0.16664 0.21807 1.00000
B1 B 0.80468 0.80468 0.29898 1.00000
B2 B 0.10889 0.64786 0.41787 1.00000
B3 B 0.25017 0.74983 1.00000 1.00000
B4 B 0.35214 0.89111 0.58213 1.00000
B5 B 0.19532 0.19532 0.70102 1.00000
B6 B 0.89111 0.35214 0.58213 1.00000
B7 B 0.74983 0.25017 0.00000 1.00000
B8 B 0.64786 0.10889 0.41787 1.00000
C1 C 0.54200 0.54201 0.15582 1.00000
C2 C 0.45800 0.45799 0.84418 1.00000
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