K3V2P2O8F3
Alexandria ALEXAlex-ID: agm003242829 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C3D3E8_10_spg63
KVPO4F K3VF6 K5VP2(O4F)2
2021-12-17 20:40:47.933028
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003242829).
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 agm003242829
data_agm003242829
_cell_length_a 7.48914
_cell_length_b 7.48914
_cell_length_c 9.27480
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.83579
_cell_volume 505.10438
_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 0.47267 0.47267 0.74706 1.00000
K2 K 0.52733 0.52733 0.24706 1.00000
K3 K 0.81575 0.81575 0.45063 1.00000
K4 K 0.18425 0.18425 0.95063 1.00000
K5 K 0.81486 0.81486 0.04271 1.00000
K6 K 0.18514 0.18514 0.54271 1.00000
V1 V 0.93980 0.57206 0.74679 1.00000
V2 V 0.06020 0.42794 0.24679 1.00000
V3 V 0.57206 0.93980 0.74679 1.00000
V4 V 0.42794 0.06020 0.24679 1.00000
P1 P 0.25936 0.74064 0.49687 1.00000
P2 P 0.25936 0.74064 0.99687 1.00000
P3 P 0.74064 0.25936 0.99687 1.00000
P4 P 0.74064 0.25936 0.49687 1.00000
O1 O 0.08892 0.72997 0.89915 1.00000
O2 O 0.91108 0.27003 0.39915 1.00000
O3 O 0.27003 0.91108 0.39915 1.00000
O4 O 0.72997 0.08892 0.89915 1.00000
O5 O 0.23673 0.56281 0.08889 1.00000
O6 O 0.56281 0.23673 0.08889 1.00000
O7 O 0.43719 0.76327 0.58889 1.00000
O8 O 0.76327 0.43719 0.58889 1.00000
O9 O 0.23657 0.56278 0.40484 1.00000
O10 O 0.76343 0.43722 0.90484 1.00000
O11 O 0.56278 0.23657 0.40484 1.00000
O12 O 0.43722 0.76343 0.90484 1.00000
O13 O 0.26994 0.91104 0.09462 1.00000
O14 O 0.91104 0.26994 0.09462 1.00000
O15 O 0.08896 0.73006 0.59462 1.00000
O16 O 0.73006 0.08896 0.59462 1.00000
F1 F 0.76345 0.76345 0.74671 1.00000
F2 F 0.23655 0.23655 0.24671 1.00000
F3 F 0.89690 0.60363 0.24678 1.00000
F4 F 0.10310 0.39637 0.74678 1.00000
F5 F 0.60363 0.89690 0.24678 1.00000
F6 F 0.39637 0.10310 0.74678 1.00000
