MnB2F8
Alexandria ALEXAlex-ID: agm005222937 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C8_100_spg62
MnB2F8
2022-12-13 11:50:28.315958
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005222937).
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 agm005222937
data_agm005222937
_cell_length_a 5.54701
_cell_length_b 8.71438
_cell_length_c 11.08672
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 535.91837
_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
Mn1 Mn 0.25000 0.25306 0.60184 1.00000
Mn2 Mn 0.75000 0.74694 0.39816 1.00000
Mn3 Mn 0.25000 0.75306 0.89816 1.00000
Mn4 Mn 0.75000 0.24694 0.10184 1.00000
B1 B 0.25000 0.35312 0.90712 1.00000
B2 B 0.75000 0.64688 0.09288 1.00000
B3 B 0.25000 0.85312 0.59288 1.00000
B4 B 0.75000 0.14688 0.40712 1.00000
B5 B 0.25000 0.00511 0.15531 1.00000
B6 B 0.75000 0.99489 0.84469 1.00000
B7 B 0.25000 0.50511 0.34469 1.00000
B8 B 0.75000 0.49489 0.65531 1.00000
F1 F 0.25000 0.24502 0.81249 1.00000
F2 F 0.25000 0.93261 0.04020 1.00000
F3 F 0.75000 0.56739 0.54020 1.00000
F4 F 0.25000 0.43261 0.45980 1.00000
F5 F 0.75000 0.49469 0.14008 1.00000
F6 F 0.25000 0.50531 0.85992 1.00000
F7 F 0.75000 0.99469 0.35992 1.00000
F8 F 0.25000 0.00531 0.64008 1.00000
F9 F 0.04194 0.10254 0.16168 1.00000
F10 F 0.54194 0.89746 0.83832 1.00000
F11 F 0.45806 0.60254 0.33832 1.00000
F12 F 0.75000 0.06739 0.95980 1.00000
F13 F 0.95806 0.89746 0.83832 1.00000
F14 F 0.45806 0.10254 0.16168 1.00000
F15 F 0.54194 0.39746 0.66168 1.00000
F16 F 0.04194 0.60254 0.33832 1.00000
F17 F 0.04064 0.33323 0.97895 1.00000
F18 F 0.54064 0.66677 0.02105 1.00000
F19 F 0.45936 0.83323 0.52105 1.00000
F20 F 0.95936 0.16677 0.47895 1.00000
F21 F 0.95936 0.66677 0.02105 1.00000
F22 F 0.45936 0.33323 0.97895 1.00000
F23 F 0.54064 0.16677 0.47895 1.00000
F24 F 0.04064 0.83323 0.52105 1.00000
F25 F 0.75000 0.09849 0.75163 1.00000
F26 F 0.25000 0.90151 0.24837 1.00000
F27 F 0.75000 0.59849 0.74837 1.00000
F28 F 0.25000 0.40151 0.25163 1.00000
F29 F 0.25000 0.74502 0.68751 1.00000
F30 F 0.75000 0.25498 0.31249 1.00000
F31 F 0.95806 0.39746 0.66168 1.00000
F32 F 0.75000 0.75498 0.18751 1.00000
