LaCr2F8
Alexandria ALEXAlex-ID: agm005998372 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C8_493_spg12
CrF2 CrF3 LaF3
2023-10-15 14:42:15.670919
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005998372).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005998372
data_agm005998372
_cell_length_a 4.37306
_cell_length_b 6.30779
_cell_length_c 6.30815
_cell_angle_alpha 106.61901
_cell_angle_beta 92.79806
_cell_angle_gamma 87.20548
_cell_volume 166.42829
_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
Cr1 Cr 0.26486 0.38435 0.61563 1.00000
Cr2 Cr 0.73514 0.61565 0.38434 1.00000
F1 F 0.24097 0.58665 0.41332 1.00000
F2 F 0.75903 0.41335 0.58665 1.00000
F3 F 0.72757 0.80912 0.19085 1.00000
F4 F 0.25454 0.13383 0.34564 1.00000
F5 F 0.25457 0.65437 0.86612 1.00000
F6 F 0.27243 0.19089 0.80914 1.00000
F7 F 0.74546 0.86616 0.65434 1.00000
F8 F 0.74543 0.34563 0.13388 1.00000
La1 La 0.00000 0.00000 0.99999 1.00000
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