K4Pr2C3O9F4
Alexandria ALEXAlex-ID: agm010231981 · 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
K4Pr2C3O9F4
2024-09-25 19:25:10.955991
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010231981).
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 agm010231981
data_agm010231981
_cell_length_a 9.21168
_cell_length_b 7.11727
_cell_length_c 10.84863
_cell_angle_alpha 78.70502
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 697.48272
_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 0.00118 0.50074 0.74941 1.00000
K2 K 0.50118 0.49926 0.25059 1.00000
K3 K 0.31335 0.60739 0.94118 1.00000
K4 K 0.81830 0.63040 0.44139 1.00000
K5 K 0.37668 0.99716 0.25161 1.00000
K6 K 0.87668 0.00284 0.74839 1.00000
K7 K 0.31830 0.36960 0.55861 1.00000
K8 K 0.81335 0.39261 0.05882 1.00000
Pr1 Pr 0.49427 0.85376 0.60428 1.00000
Pr2 Pr 0.00302 0.85719 0.10586 1.00000
Pr3 Pr 0.99427 0.14624 0.39572 1.00000
Pr4 Pr 0.50302 0.14281 0.89414 1.00000
C1 C 0.14668 0.48910 0.24145 1.00000
C2 C 0.64668 0.51090 0.75855 1.00000
C3 C 0.17090 0.85222 0.57341 1.00000
C4 C 0.17569 0.15374 0.93261 1.00000
C5 C 0.67569 0.84626 0.06739 1.00000
C6 C 0.67090 0.14778 0.42659 1.00000
O1 O 0.00496 0.50071 0.24986 1.00000
O2 O 0.21685 0.62460 0.16970 1.00000
O3 O 0.50496 0.49929 0.75014 1.00000
O4 O 0.71203 0.66057 0.69397 1.00000
O5 O 0.24166 0.70138 0.62651 1.00000
O6 O 0.24488 0.02884 0.01662 1.00000
O7 O 0.02992 0.85541 0.56867 1.00000
O8 O 0.74908 0.72400 0.14817 1.00000
O9 O 0.03479 0.15157 0.93271 1.00000
O10 O 0.24329 0.00655 0.52268 1.00000
O11 O 0.74329 0.99345 0.47732 1.00000
O12 O 0.53479 0.84843 0.06729 1.00000
O13 O 0.52992 0.14459 0.43133 1.00000
O14 O 0.74488 0.97116 0.98338 1.00000
O15 O 0.21203 0.33943 0.30603 1.00000
O16 O 0.24908 0.27600 0.85183 1.00000
O17 O 0.71685 0.37540 0.83030 1.00000
O18 O 0.74166 0.29862 0.37349 1.00000
F1 F 0.49767 0.68519 0.44105 1.00000
F2 F 0.00752 0.69052 0.94101 1.00000
F3 F 0.10487 0.90012 0.30188 1.00000
F4 F 0.38751 0.91014 0.79556 1.00000
F5 F 0.60487 0.09988 0.69812 1.00000
F6 F 0.88751 0.08986 0.20444 1.00000
F7 F 0.99767 0.31481 0.55895 1.00000
F8 F 0.50752 0.30948 0.05899 1.00000
