PaB14Mo
Alexandria ALEXAlex-ID: agm005754517 · 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
PaB12 B2Mo
2023-07-18 14:07:39.147833
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754517).
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 agm005754517
data_agm005754517
_cell_length_a 5.87039
_cell_length_b 7.44582
_cell_length_c 7.44582
_cell_angle_alpha 66.41350
_cell_angle_beta 66.78345
_cell_angle_gamma 66.78346
_cell_volume 263.08727
_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
Pa1 Pa 0.25000 0.37356 0.12644 1.00000
Pa2 Pa 0.75000 0.62644 0.87356 1.00000
B1 B 0.66846 0.36195 0.30113 1.00000
B2 B 0.33154 0.63805 0.69887 1.00000
B3 B 0.16846 0.80113 0.86195 1.00000
B4 B 0.83154 0.19887 0.13805 1.00000
B5 B 0.11989 0.25266 0.50756 1.00000
B6 B 0.88011 0.74734 0.49244 1.00000
B7 B 0.61989 0.00756 0.75266 1.00000
B8 B 0.38011 0.99244 0.24734 1.00000
B9 B 0.07926 0.09413 0.74734 1.00000
B10 B 0.92074 0.90587 0.25266 1.00000
B11 B 0.57926 0.24734 0.59413 1.00000
B12 B 0.42074 0.75266 0.40587 1.00000
B13 B 0.72805 0.59500 0.27204 1.00000
B14 B 0.59508 0.40500 0.72796 1.00000
B15 B 0.22805 0.77204 0.09500 1.00000
B16 B 0.09508 0.22796 0.90500 1.00000
B17 B 0.27195 0.40500 0.72796 1.00000
B18 B 0.40492 0.59500 0.27204 1.00000
B19 B 0.77195 0.22796 0.90500 1.00000
B20 B 0.90492 0.77204 0.09500 1.00000
B21 B 0.32187 0.97394 0.87363 1.00000
B22 B 0.16944 0.02606 0.12637 1.00000
B23 B 0.82187 0.37363 0.47394 1.00000
B24 B 0.66944 0.62637 0.52606 1.00000
B25 B 0.67813 0.02606 0.12637 1.00000
B26 B 0.83056 0.97394 0.87363 1.00000
B27 B 0.17813 0.62637 0.52606 1.00000
B28 B 0.33056 0.37363 0.47394 1.00000
Mo1 Mo 0.50000 0.00000 0.50000 1.00000
Mo2 Mo 0.00000 0.00000 0.50000 1.00000
