KPH3O4F
Alexandria ALEXAlex-ID: agm005257920 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3E4_23_spg14
KPH3O4F
2024-10-04 23:39:31
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005257920).
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 agm005257920
data_agm005257920
_cell_length_a 7.72087
_cell_length_b 6.72894
_cell_length_c 9.60303
_cell_angle_alpha 79.00973
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 489.75914
_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 0.72339 0.16082 0.95978 1.00000
K2 K 0.22339 0.83918 0.54022 1.00000
K3 K 0.27661 0.83918 0.04022 1.00000
K4 K 0.77661 0.16082 0.45978 1.00000
P1 P 0.19841 0.38153 0.82871 1.00000
P2 P 0.69841 0.61847 0.67129 1.00000
P3 P 0.80159 0.61847 0.17129 1.00000
P4 P 0.30159 0.38153 0.32871 1.00000
H1 H 0.02613 0.11037 0.75916 1.00000
H2 H 0.52613 0.88963 0.74084 1.00000
H3 H 0.97387 0.88963 0.24084 1.00000
H4 H 0.47387 0.11037 0.25916 1.00000
H5 H 0.97792 0.59360 0.83346 1.00000
H6 H 0.47792 0.40640 0.66654 1.00000
H7 H 0.02208 0.40640 0.16654 1.00000
H8 H 0.52208 0.59360 0.33346 1.00000
H9 H 0.80920 0.63354 0.46040 1.00000
H10 H 0.30920 0.36646 0.03960 1.00000
H11 H 0.19080 0.36646 0.53960 1.00000
H12 H 0.69080 0.63354 0.96040 1.00000
O1 O 0.35136 0.35396 0.94087 1.00000
O2 O 0.38966 0.58800 0.34751 1.00000
O3 O 0.61034 0.41200 0.65249 1.00000
O4 O 0.11034 0.58800 0.84751 1.00000
O5 O 0.21930 0.40627 0.18156 1.00000
O6 O 0.71930 0.59373 0.31844 1.00000
O7 O 0.78070 0.59373 0.81844 1.00000
O8 O 0.28070 0.40627 0.68156 1.00000
O9 O 0.43076 0.20608 0.36182 1.00000
O10 O 0.93076 0.79392 0.13818 1.00000
O11 O 0.56924 0.79392 0.63818 1.00000
O12 O 0.06924 0.20608 0.86182 1.00000
O13 O 0.64864 0.64604 0.05913 1.00000
O14 O 0.14864 0.35396 0.44087 1.00000
O15 O 0.88966 0.41200 0.15249 1.00000
O16 O 0.85136 0.64604 0.55913 1.00000
F1 F 0.98478 0.03193 0.67915 1.00000
F2 F 0.48478 0.96807 0.82085 1.00000
F3 F 0.01522 0.96807 0.32085 1.00000
F4 F 0.51522 0.03193 0.17915 1.00000
