ThMnB14
Alexandria ALEXAlex-ID: agm005754891 · 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
ThB6 MnB4 B
2023-07-18 14:07:05.640938
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754891).
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 agm005754891
data_agm005754891
_cell_length_a 5.84726
_cell_length_b 7.45055
_cell_length_c 7.45055
_cell_angle_alpha 67.97922
_cell_angle_beta 66.89577
_cell_angle_gamma 66.89577
_cell_volume 265.07388
_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
Th1 Th 0.25000 0.37526 0.12474 1.00000
Th2 Th 0.75000 0.62474 0.87526 1.00000
Mn1 Mn 0.50000 0.00000 0.50000 1.00000
Mn2 Mn 0.00000 0.00000 0.50000 1.00000
B1 B 0.66687 0.36440 0.30187 1.00000
B2 B 0.33313 0.63560 0.69813 1.00000
B3 B 0.16687 0.80187 0.86440 1.00000
B4 B 0.83313 0.19813 0.13560 1.00000
B5 B 0.12673 0.23787 0.50868 1.00000
B6 B 0.87327 0.76213 0.49132 1.00000
B7 B 0.62673 0.00868 0.73787 1.00000
B8 B 0.37327 0.99132 0.26213 1.00000
B9 B 0.08308 0.08540 0.74843 1.00000
B10 B 0.91692 0.91460 0.25157 1.00000
B11 B 0.58308 0.24843 0.58540 1.00000
B12 B 0.41692 0.75157 0.41460 1.00000
B13 B 0.72181 0.59917 0.28008 1.00000
B14 B 0.60106 0.40083 0.71992 1.00000
B15 B 0.22181 0.78008 0.09917 1.00000
B16 B 0.10106 0.21992 0.90083 1.00000
B17 B 0.27819 0.40083 0.71992 1.00000
B18 B 0.39894 0.59917 0.28008 1.00000
B19 B 0.77819 0.21992 0.90083 1.00000
B20 B 0.89894 0.78008 0.09917 1.00000
B21 B 0.32586 0.97200 0.87440 1.00000
B22 B 0.17226 0.02800 0.12560 1.00000
B23 B 0.82586 0.37440 0.47200 1.00000
B24 B 0.67226 0.62560 0.52800 1.00000
B25 B 0.67414 0.02800 0.12560 1.00000
B26 B 0.82774 0.97200 0.87440 1.00000
B27 B 0.17414 0.62560 0.52800 1.00000
B28 B 0.32774 0.37440 0.47200 1.00000
