CaTh2F11
Alexandria ALEXAlex-ID: agm005740802 · 空间群: Ibam (#72)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C11_1_spg72
CaF4 ThF4 CaF2
2023-07-01 20:28:25.018281
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005740802).
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 agm005740802
data_agm005740802
_cell_length_a 8.68233
_cell_length_b 8.88630
_cell_length_c 8.88630
_cell_angle_alpha 74.76325
_cell_angle_beta 60.75642
_cell_angle_gamma 60.75642
_cell_volume 521.72486
_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
Ca1 Ca 0.75000 0.75000 0.75000 1.00000
Ca2 Ca 0.25000 0.25000 0.25000 1.00000
Th1 Th 0.64829 0.68373 0.31627 1.00000
Th2 Th 0.35171 0.31627 0.68373 1.00000
Th3 Th 0.85171 0.18373 0.81627 1.00000
Th4 Th 0.14829 0.81627 0.18373 1.00000
F1 F 0.64000 0.71610 0.56289 1.00000
F2 F 0.36000 0.28390 0.43711 1.00000
F3 F 0.08102 0.56289 0.71610 1.00000
F4 F 0.86000 0.93711 0.78390 1.00000
F5 F 0.91898 0.43711 0.28390 1.00000
F6 F 0.14000 0.06289 0.21610 1.00000
F7 F 0.41898 0.78390 0.93711 1.00000
F8 F 0.58102 0.21610 0.06289 1.00000
F9 F 0.50000 0.50000 0.50000 1.00000
F10 F 0.00000 0.00000 0.00000 1.00000
F11 F 0.87946 0.78704 0.21296 1.00000
F12 F 0.12054 0.21296 0.78704 1.00000
F13 F 0.62054 0.28704 0.71296 1.00000
F14 F 0.37946 0.71296 0.28704 1.00000
F15 F 0.45832 0.96925 0.31528 1.00000
F16 F 0.54168 0.03075 0.68472 1.00000
F17 F 0.25715 0.31528 0.96925 1.00000
F18 F 0.04168 0.18472 0.53075 1.00000
F19 F 0.74285 0.68472 0.03075 1.00000
F20 F 0.95832 0.81528 0.46925 1.00000
F21 F 0.24285 0.53075 0.18472 1.00000
F22 F 0.75715 0.46925 0.81528 1.00000
