SmB14Mo
Alexandria ALEXAlex-ID: agm005754380 · 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
SmB6 B2Mo B
2023-07-18 14:04:36.432818
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754380).
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 agm005754380
data_agm005754380
_cell_length_a 5.87916
_cell_length_b 7.46210
_cell_length_c 7.46210
_cell_angle_alpha 66.96727
_cell_angle_beta 66.80047
_cell_angle_gamma 66.80047
_cell_volume 265.54928
_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
Sm1 Sm 0.25000 0.37551 0.12449 1.00000
Sm2 Sm 0.75000 0.62449 0.87551 1.00000
B1 B 0.66757 0.36286 0.30200 1.00000
B2 B 0.33243 0.63714 0.69800 1.00000
B3 B 0.16757 0.80200 0.86286 1.00000
B4 B 0.83243 0.19800 0.13714 1.00000
B5 B 0.11847 0.25212 0.51094 1.00000
B6 B 0.88153 0.74788 0.48906 1.00000
B7 B 0.61847 0.01094 0.75212 1.00000
B8 B 0.38153 0.98906 0.24788 1.00000
B9 B 0.08062 0.08970 0.74907 1.00000
B10 B 0.91938 0.91030 0.25093 1.00000
B11 B 0.58062 0.24907 0.58970 1.00000
B12 B 0.41938 0.75093 0.41030 1.00000
B13 B 0.72407 0.59759 0.27475 1.00000
B14 B 0.59640 0.40241 0.72525 1.00000
B15 B 0.22407 0.77475 0.09759 1.00000
B16 B 0.09640 0.22525 0.90241 1.00000
B17 B 0.27593 0.40241 0.72525 1.00000
B18 B 0.40360 0.59759 0.27475 1.00000
B19 B 0.77593 0.22525 0.90241 1.00000
B20 B 0.90360 0.77475 0.09759 1.00000
B21 B 0.32314 0.97188 0.87436 1.00000
B22 B 0.16938 0.02812 0.12564 1.00000
B23 B 0.82314 0.37436 0.47188 1.00000
B24 B 0.66938 0.62564 0.52812 1.00000
B25 B 0.67686 0.02812 0.12564 1.00000
B26 B 0.83062 0.97188 0.87436 1.00000
B27 B 0.17686 0.62564 0.52812 1.00000
B28 B 0.33062 0.37436 0.47188 1.00000
Mo1 Mo 0.50000 0.00000 0.50000 1.00000
Mo2 Mo 0.00000 0.00000 0.50000 1.00000
