MoBr4
Alexandria ALEXAlex-ID: agm002201581 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4_95_spg12
MoBr4
2023-03-24 11:34:41.560270
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002201581).
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 agm002201581
data_agm002201581
_cell_length_a 7.01071
_cell_length_b 7.51219
_cell_length_c 7.78799
_cell_angle_alpha 72.70776
_cell_angle_beta 63.19398
_cell_angle_gamma 62.17276
_cell_volume 321.78925
_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
Mo1 Mo 0.78915 0.00009 0.99996 1.00000
Mo2 Mo 0.21085 0.99991 0.00004 1.00000
Br1 Br 0.67130 0.80364 0.85417 1.00000
Br2 Br 0.20174 0.76872 0.82812 1.00000
Br3 Br 0.78241 0.24761 0.70934 1.00000
Br4 Br 0.26114 0.24744 0.70946 1.00000
Br5 Br 0.73887 0.75256 0.29054 1.00000
Br6 Br 0.21759 0.75239 0.29066 1.00000
Br7 Br 0.79826 0.23128 0.17188 1.00000
Br8 Br 0.32870 0.19636 0.14583 1.00000
获取直接链接