LaOF3
Alexandria ALEXAlex-ID: agm005809263 · 空间群: Cmce (#64)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_8604_spg64
LaO2F3 LaF3
2023-07-05 16:38:50.065129
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005809263).
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 agm005809263
data_agm005809263
_cell_length_a 7.67429
_cell_length_b 8.24316
_cell_length_c 8.25618
_cell_angle_alpha 110.87724
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 487.99890
_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 0.75001 0.50421 0.49658 1.00000
La2 La 0.24999 0.49579 0.50342 1.00000
La3 La 0.25001 0.99579 0.00342 1.00000
La4 La 0.74999 0.00421 0.99658 1.00000
O1 O 0.91984 0.49930 0.00054 1.00000
O2 O 0.08016 0.50070 0.99946 1.00000
O3 O 0.41984 0.00070 0.49946 1.00000
O4 O 0.58016 0.99930 0.50054 1.00000
F1 F 0.75008 0.25601 0.24476 1.00000
F2 F 0.24992 0.74399 0.75524 1.00000
F3 F 0.25008 0.24399 0.25524 1.00000
F4 F 0.74992 0.75601 0.74476 1.00000
F5 F 0.49496 0.59748 0.39699 1.00000
F6 F 0.50504 0.40252 0.60301 1.00000
F7 F 0.99496 0.90252 0.10301 1.00000
F8 F 0.00504 0.09748 0.89699 1.00000
F9 F 0.00511 0.60355 0.40306 1.00000
F10 F 0.99489 0.39645 0.59694 1.00000
F11 F 0.50511 0.89645 0.09694 1.00000
F12 F 0.49489 0.10355 0.90306 1.00000
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