LaH6F12
Alexandria ALEXAlex-ID: agm007347777 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C12_697_spg2
LaHF14 HF LaF3
2024-03-16 00:47:04.414036
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007347777).
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 agm007347777
data_agm007347777
_cell_length_a 6.08207
_cell_length_b 7.89498
_cell_length_c 5.84155
_cell_angle_alpha 67.80716
_cell_angle_beta 79.59527
_cell_angle_gamma 83.52783
_cell_volume 255.14260
_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
La1 La 0.00000 0.00000 0.00000 1.00000
H1 H 0.59005 0.96869 0.75353 1.00000
H2 H 0.32802 0.44245 0.70789 1.00000
H3 H 0.19251 0.65003 0.81770 1.00000
H4 H 0.40995 0.03131 0.24647 1.00000
H5 H 0.67198 0.55755 0.29211 1.00000
H6 H 0.80749 0.34997 0.18230 1.00000
F1 F 0.75744 0.00109 0.70401 1.00000
F2 F 0.38027 0.93148 0.82593 1.00000
F3 F 0.92476 0.30013 0.07718 1.00000
F4 F 0.24256 0.99891 0.29599 1.00000
F5 F 0.61973 0.06852 0.17407 1.00000
F6 F 0.07524 0.69987 0.92282 1.00000
F7 F 0.70947 0.74795 0.22340 1.00000
F8 F 0.04867 0.26601 0.59435 1.00000
F9 F 0.35558 0.57146 0.67805 1.00000
F10 F 0.29053 0.25205 0.77660 1.00000
F11 F 0.95133 0.73399 0.40565 1.00000
F12 F 0.64442 0.42854 0.32195 1.00000
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