K4La2C3O9F4
Alexandria ALEXAlex-ID: agm010230829 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4D4E9_1_spg4
K4La2C3O9F4
2024-10-03 10:32:20.312613
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010230829).
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 agm010230829
data_agm010230829
_cell_length_a 9.26322
_cell_length_b 7.15444
_cell_length_c 10.90332
_cell_angle_alpha 78.87383
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 709.01637
_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
K1 K 0.00154 0.00060 0.24935 1.00000
K2 K 0.50154 0.99940 0.75065 1.00000
K3 K 0.31495 0.10829 0.44163 1.00000
K4 K 0.81847 0.13173 0.94172 1.00000
K5 K 0.37612 0.49659 0.75147 1.00000
K6 K 0.87612 0.50341 0.24853 1.00000
K7 K 0.31847 0.86827 0.05828 1.00000
K8 K 0.81495 0.89171 0.55837 1.00000
La1 La 0.49437 0.35211 0.10421 1.00000
La2 La 0.00242 0.35635 0.60447 1.00000
La3 La 0.99437 0.64789 0.89579 1.00000
La4 La 0.50242 0.64365 0.39553 1.00000
C1 C 0.14888 0.98918 0.74184 1.00000
C2 C 0.64888 0.01082 0.25816 1.00000
C3 C 0.16953 0.35004 0.07392 1.00000
C4 C 0.17454 0.65702 0.43249 1.00000
C5 C 0.67454 0.34298 0.56751 1.00000
C6 C 0.66953 0.64996 0.92608 1.00000
O1 O 0.00752 0.99948 0.74877 1.00000
O2 O 0.21881 0.12242 0.66963 1.00000
O3 O 0.50752 0.00052 0.25123 1.00000
O4 O 0.71415 0.15727 0.19154 1.00000
O5 O 0.23951 0.19902 0.12528 1.00000
O6 O 0.24347 0.53397 0.51668 1.00000
O7 O 0.02932 0.35404 0.07033 1.00000
O8 O 0.74752 0.22023 0.64694 1.00000
O9 O 0.03446 0.65268 0.43086 1.00000
O10 O 0.24185 0.50345 0.02394 1.00000
O11 O 0.74185 0.49655 0.97606 1.00000
O12 O 0.53446 0.34732 0.56914 1.00000
O13 O 0.52932 0.64596 0.92967 1.00000
O14 O 0.74347 0.46603 0.48332 1.00000
O15 O 0.21415 0.84273 0.80846 1.00000
O16 O 0.24752 0.77977 0.35306 1.00000
O17 O 0.71881 0.87758 0.33037 1.00000
O18 O 0.73951 0.80098 0.87472 1.00000
F1 F 0.49759 0.18445 0.94070 1.00000
F2 F 0.00908 0.18998 0.43971 1.00000
F3 F 0.10530 0.40087 0.80113 1.00000
F4 F 0.38569 0.41076 0.29582 1.00000
F5 F 0.60530 0.59913 0.19887 1.00000
F6 F 0.88569 0.58924 0.70418 1.00000
F7 F 0.99759 0.81555 0.05930 1.00000
F8 F 0.50908 0.81002 0.56029 1.00000
