PmB14Mo
Alexandria ALEXAlex-ID: agm005754451 · 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
PmB6 B2Mo B
2023-07-18 14:04:36.933897
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754451).
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 agm005754451
data_agm005754451
_cell_length_a 5.88031
_cell_length_b 7.47151
_cell_length_c 7.47151
_cell_angle_alpha 66.98766
_cell_angle_beta 66.82656
_cell_angle_gamma 66.82657
_cell_volume 266.38398
_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
Pm1 Pm 0.25000 0.37572 0.12428 1.00000
Pm2 Pm 0.75000 0.62428 0.87572 1.00000
B1 B 0.66741 0.36299 0.30218 1.00000
B2 B 0.33259 0.63701 0.69782 1.00000
B3 B 0.16741 0.80218 0.86299 1.00000
B4 B 0.83259 0.19782 0.13701 1.00000
B5 B 0.11832 0.25176 0.51159 1.00000
B6 B 0.88168 0.74824 0.48841 1.00000
B7 B 0.61832 0.01159 0.75176 1.00000
B8 B 0.38168 0.98841 0.24824 1.00000
B9 B 0.08068 0.08933 0.74932 1.00000
B10 B 0.91932 0.91067 0.25068 1.00000
B11 B 0.58068 0.24932 0.58933 1.00000
B12 B 0.41932 0.75068 0.41067 1.00000
B13 B 0.72377 0.59777 0.27534 1.00000
B14 B 0.59688 0.40223 0.72466 1.00000
B15 B 0.22377 0.77534 0.09777 1.00000
B16 B 0.09688 0.22466 0.90223 1.00000
B17 B 0.27623 0.40223 0.72466 1.00000
B18 B 0.40312 0.59777 0.27534 1.00000
B19 B 0.77623 0.22466 0.90223 1.00000
B20 B 0.90312 0.77534 0.09777 1.00000
B21 B 0.32310 0.97219 0.87432 1.00000
B22 B 0.16961 0.02781 0.12568 1.00000
B23 B 0.82310 0.37432 0.47219 1.00000
B24 B 0.66961 0.62568 0.52781 1.00000
B25 B 0.67690 0.02781 0.12568 1.00000
B26 B 0.83039 0.97219 0.87432 1.00000
B27 B 0.17690 0.62568 0.52781 1.00000
B28 B 0.33039 0.37432 0.47219 1.00000
Mo1 Mo 0.50000 0.00000 0.50000 1.00000
Mo2 Mo 0.00000 0.00000 0.50000 1.00000
