RbMgF3
Alexandria ALEXAlex-ID: agm005270710 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_4676_spg194
RbMgF3
2023-05-14 01:00:41.452135
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005270710).
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 agm005270710
data_agm005270710
_cell_length_a 6.93105
_cell_length_b 6.93105
_cell_length_c 14.31709
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 595.63910
_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
Rb1 Rb 0.33333 0.66667 0.13712 1.00000
Rb2 Rb 0.33333 0.66667 0.36288 1.00000
Rb3 Rb 0.66667 0.33333 0.86288 1.00000
Rb4 Rb 0.66667 0.33333 0.63712 1.00000
Rb5 Rb 0.00000 0.00000 0.25000 1.00000
Rb6 Rb 0.00000 0.00000 0.75000 1.00000
Mg1 Mg 0.33333 0.66667 0.65944 1.00000
Mg2 Mg 0.66667 0.33333 0.15944 1.00000
Mg3 Mg 0.66667 0.33333 0.34056 1.00000
Mg4 Mg 0.00000 0.00000 0.50000 1.00000
Mg5 Mg 0.33333 0.66667 0.84056 1.00000
Mg6 Mg 0.00000 0.00000 0.00000 1.00000
F1 F 0.54445 0.45555 0.25000 1.00000
F2 F 0.73107 0.86554 0.08481 1.00000
F3 F 0.73107 0.86554 0.41519 1.00000
F4 F 0.26893 0.13446 0.91519 1.00000
F5 F 0.13446 0.86554 0.08481 1.00000
F6 F 0.86554 0.13446 0.58481 1.00000
F7 F 0.45555 0.91110 0.75000 1.00000
F8 F 0.13446 0.86554 0.41519 1.00000
F9 F 0.13446 0.26893 0.41519 1.00000
F10 F 0.54445 0.08890 0.25000 1.00000
F11 F 0.26893 0.13446 0.58481 1.00000
F12 F 0.13446 0.26893 0.08481 1.00000
F13 F 0.86554 0.13446 0.91519 1.00000
F14 F 0.08890 0.54445 0.75000 1.00000
F15 F 0.45555 0.54445 0.75000 1.00000
F16 F 0.91110 0.45555 0.25000 1.00000
F17 F 0.86554 0.73107 0.91519 1.00000
F18 F 0.86554 0.73107 0.58481 1.00000
