ErB3F12
Alexandria ALEXAlex-ID: agm045804450 · 空间群: P6_3/m (#176)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C12_197_spg176
ErB3F12
2024-12-30 22:30:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045804450).
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 agm045804450
data_agm045804450
_cell_length_a 9.11187
_cell_length_b 9.11187
_cell_length_c 5.56000
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 399.77943
_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
Er1 Er 0.33333 0.66667 0.25000 1.00000
Er2 Er 0.66667 0.33333 0.75000 1.00000
B1 B 0.29247 0.38390 0.75000 1.00000
B2 B 0.61610 0.90857 0.75000 1.00000
B3 B 0.09143 0.70753 0.75000 1.00000
B4 B 0.90857 0.29247 0.25000 1.00000
B5 B 0.38390 0.09143 0.25000 1.00000
B6 B 0.70753 0.61610 0.25000 1.00000
F1 F 0.18240 0.21681 0.75000 1.00000
F2 F 0.53295 0.57387 0.25000 1.00000
F3 F 0.27016 0.46737 0.54203 1.00000
F4 F 0.27016 0.46737 0.95797 1.00000
F5 F 0.04091 0.46705 0.25000 1.00000
F6 F 0.53263 0.80279 0.95797 1.00000
F7 F 0.53263 0.80279 0.54203 1.00000
F8 F 0.78319 0.96559 0.75000 1.00000
F9 F 0.19721 0.72984 0.54203 1.00000
F10 F 0.19721 0.72984 0.95797 1.00000
F11 F 0.96559 0.18240 0.25000 1.00000
F12 F 0.57387 0.04091 0.75000 1.00000
F13 F 0.42613 0.95909 0.25000 1.00000
F14 F 0.03441 0.81760 0.75000 1.00000
F15 F 0.80279 0.27016 0.04203 1.00000
F16 F 0.80279 0.27016 0.45797 1.00000
F17 F 0.21681 0.03441 0.25000 1.00000
F18 F 0.46737 0.19721 0.45797 1.00000
F19 F 0.46737 0.19721 0.04203 1.00000
F20 F 0.95909 0.53295 0.75000 1.00000
F21 F 0.72984 0.53263 0.45797 1.00000
F22 F 0.72984 0.53263 0.04203 1.00000
F23 F 0.46705 0.42613 0.75000 1.00000
F24 F 0.81760 0.78319 0.25000 1.00000
