MgB14Mo
Alexandria ALEXAlex-ID: agm005754308 · 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 B2Mo B
2023-07-18 13:58:28.349696
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754308).
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 agm005754308
data_agm005754308
_cell_length_a 5.91603
_cell_length_b 7.30526
_cell_length_c 7.30526
_cell_angle_alpha 67.56479
_cell_angle_beta 66.11417
_cell_angle_gamma 66.11417
_cell_volume 254.85098
_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 0.38865 0.11135 1.00000
Mg2 Mg 0.75000 0.61135 0.88865 1.00000
B1 B 0.66881 0.35883 0.30354 1.00000
B2 B 0.33119 0.64117 0.69646 1.00000
B3 B 0.16881 0.80354 0.85883 1.00000
B4 B 0.83119 0.19646 0.14117 1.00000
B5 B 0.12660 0.25666 0.49014 1.00000
B6 B 0.87340 0.74334 0.50986 1.00000
B7 B 0.62660 0.99014 0.75666 1.00000
B8 B 0.37340 0.00986 0.24334 1.00000
B9 B 0.08062 0.09375 0.74501 1.00000
B10 B 0.91938 0.90625 0.25499 1.00000
B11 B 0.58062 0.24501 0.59375 1.00000
B12 B 0.41938 0.75499 0.40625 1.00000
B13 B 0.72458 0.59750 0.26685 1.00000
B14 B 0.58892 0.40250 0.73315 1.00000
B15 B 0.22458 0.76685 0.09750 1.00000
B16 B 0.08892 0.23315 0.90250 1.00000
B17 B 0.27542 0.40250 0.73315 1.00000
B18 B 0.41108 0.59750 0.26685 1.00000
B19 B 0.77542 0.23315 0.90250 1.00000
B20 B 0.91108 0.76685 0.09750 1.00000
B21 B 0.32356 0.96584 0.87554 1.00000
B22 B 0.16493 0.03416 0.12446 1.00000
B23 B 0.82356 0.37554 0.46584 1.00000
B24 B 0.66493 0.62446 0.53416 1.00000
B25 B 0.67644 0.03416 0.12446 1.00000
B26 B 0.83507 0.96584 0.87554 1.00000
B27 B 0.17644 0.62446 0.53416 1.00000
B28 B 0.33507 0.37554 0.46584 1.00000
Mo1 Mo 0.50000 0.00000 0.50000 1.00000
Mo2 Mo 0.00000 0.00000 0.50000 1.00000
