MgMnB14
Alexandria ALEXAlex-ID: agm005754539 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC14_1_spg74
MgB7 MnB4 B
2023-07-18 13:59:36.397980
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754539).
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 agm005754539
data_agm005754539
_cell_length_a 5.89392
_cell_length_b 7.19422
_cell_length_c 7.19422
_cell_angle_alpha 68.97822
_cell_angle_beta 65.81851
_cell_angle_gamma 65.81850
_cell_volume 247.09295
_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 0.25000 0.40671 0.09329 1.00000
Mg2 Mg 0.75000 0.59329 0.90671 1.00000
Mn1 Mn 0.50000 0.00000 0.50000 1.00000
Mn2 Mn 0.00000 0.00000 0.50000 1.00000
B1 B 0.66661 0.36782 0.29897 1.00000
B2 B 0.33339 0.63218 0.70103 1.00000
B3 B 0.16661 0.79897 0.86782 1.00000
B4 B 0.83339 0.20103 0.13218 1.00000
B5 B 0.15281 0.24009 0.45429 1.00000
B6 B 0.84719 0.75991 0.54571 1.00000
B7 B 0.65281 0.95429 0.74009 1.00000
B8 B 0.34719 0.04571 0.25991 1.00000
B9 B 0.09118 0.08087 0.73677 1.00000
B10 B 0.90882 0.91913 0.26323 1.00000
B11 B 0.59118 0.23677 0.58087 1.00000
B12 B 0.40882 0.76323 0.41913 1.00000
B13 B 0.71758 0.60475 0.27512 1.00000
B14 B 0.59745 0.39525 0.72488 1.00000
B15 B 0.21758 0.77512 0.10475 1.00000
B16 B 0.09745 0.22488 0.89525 1.00000
B17 B 0.28242 0.39525 0.72488 1.00000
B18 B 0.40255 0.60475 0.27512 1.00000
B19 B 0.78242 0.22488 0.89525 1.00000
B20 B 0.90255 0.77512 0.10475 1.00000
B21 B 0.32851 0.96273 0.87497 1.00000
B22 B 0.16622 0.03727 0.12503 1.00000
B23 B 0.82851 0.37497 0.46273 1.00000
B24 B 0.66622 0.62503 0.53727 1.00000
B25 B 0.67149 0.03727 0.12503 1.00000
B26 B 0.83378 0.96273 0.87497 1.00000
B27 B 0.17149 0.62503 0.53727 1.00000
B28 B 0.33378 0.37497 0.46273 1.00000
