Rb4Zr2PO4F9
Alexandria ALEXAlex-ID: agm010899103 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4D4E9_3_spg11
Rb4Zr2PO4F9
2024-10-01 17:00:06.172642
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010899103).
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 agm010899103
data_agm010899103
_cell_length_a 11.89858
_cell_length_b 6.27402
_cell_length_c 10.88674
_cell_angle_alpha 74.69812
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 783.90473
_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
Rb1 Rb 0.04599 0.34295 0.82005 1.00000
Rb2 Rb 0.45401 0.34295 0.82005 1.00000
Rb3 Rb 0.25000 0.54596 0.47051 1.00000
Rb4 Rb 0.75000 0.45404 0.52949 1.00000
Rb5 Rb 0.75000 0.86521 0.78140 1.00000
Rb6 Rb 0.25000 0.13479 0.21860 1.00000
Rb7 Rb 0.95401 0.65705 0.17995 1.00000
Rb8 Rb 0.54599 0.65705 0.17995 1.00000
Zr1 Zr 0.00000 0.00000 0.50000 1.00000
Zr2 Zr 0.75000 0.27205 0.99105 1.00000
Zr3 Zr 0.25000 0.72795 0.00895 1.00000
Zr4 Zr 0.50000 0.00000 0.50000 1.00000
P1 P 0.75000 0.05067 0.31809 1.00000
P2 P 0.25000 0.94933 0.68191 1.00000
O1 O 0.14510 0.89693 0.60815 1.00000
O2 O 0.35490 0.89693 0.60815 1.00000
O3 O 0.75000 0.81757 0.30345 1.00000
O4 O 0.64510 0.10307 0.39185 1.00000
O5 O 0.85490 0.10307 0.39185 1.00000
O6 O 0.25000 0.18243 0.69655 1.00000
O7 O 0.25000 0.77032 0.81347 1.00000
O8 O 0.75000 0.22968 0.18653 1.00000
F1 F 0.94192 0.16349 0.62764 1.00000
F2 F 0.41783 0.27574 0.39477 1.00000
F3 F 0.75000 0.33109 0.79526 1.00000
F4 F 0.12933 0.95781 0.00976 1.00000
F5 F 0.13023 0.48435 0.03583 1.00000
F6 F 0.05808 0.83651 0.37236 1.00000
F7 F 0.37067 0.95781 0.00976 1.00000
F8 F 0.91783 0.72426 0.60523 1.00000
F9 F 0.44192 0.83651 0.37236 1.00000
F10 F 0.87067 0.04219 0.99024 1.00000
F11 F 0.36977 0.48435 0.03583 1.00000
F12 F 0.08217 0.27574 0.39477 1.00000
F13 F 0.55808 0.16349 0.62764 1.00000
F14 F 0.58217 0.72426 0.60523 1.00000
F15 F 0.62933 0.04219 0.99024 1.00000
F16 F 0.25000 0.66891 0.20474 1.00000
F17 F 0.86977 0.51565 0.96417 1.00000
F18 F 0.63023 0.51565 0.96417 1.00000
