K2Ti3P6RhO24
Alexandria ALEXAlex-ID: agm010988902 · 空间群: R3 (#146)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6E24_15_spg146
TiP2O7 KPO3 KTi2(PO4)3 RhO2
2024-07-29 17:55:19.889188
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010988902).
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 agm010988902
data_agm010988902
_cell_length_a 9.17862
_cell_length_b 9.17862
_cell_length_c 9.17862
_cell_angle_alpha 54.68975
_cell_angle_beta 54.68975
_cell_angle_gamma 54.68975
_cell_volume 479.14365
_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 0.00027 0.00027 0.00027 1.00000
K2 K 0.49912 0.49912 0.49912 1.00000
Ti1 Ti 0.64727 0.64727 0.64727 1.00000
Ti2 Ti 0.35120 0.35120 0.35120 1.00000
Ti3 Ti 0.15049 0.15049 0.15049 1.00000
P1 P 0.96632 0.24677 0.53444 1.00000
P2 P 0.46971 0.03190 0.74939 1.00000
P3 P 0.74939 0.46971 0.03190 1.00000
P4 P 0.24677 0.53444 0.96632 1.00000
P5 P 0.53444 0.96632 0.24677 1.00000
P6 P 0.03190 0.74939 0.46971 1.00000
Rh1 Rh 0.84868 0.84868 0.84868 1.00000
O1 O 0.98498 0.26201 0.34804 1.00000
O2 O 0.97462 0.04484 0.69183 1.00000
O3 O 0.94623 0.31291 0.04365 1.00000
O4 O 0.50515 0.13366 0.27423 1.00000
O5 O 0.77855 0.40769 0.59761 1.00000
O6 O 0.40668 0.21601 0.58700 1.00000
O7 O 0.73505 0.49282 0.85956 1.00000
O8 O 0.02447 0.71707 0.66007 1.00000
O9 O 0.71707 0.66007 0.02447 1.00000
O10 O 0.31291 0.04365 0.94623 1.00000
O11 O 0.85956 0.73505 0.49282 1.00000
O12 O 0.58700 0.40668 0.21601 1.00000
O13 O 0.40769 0.59761 0.77855 1.00000
O14 O 0.13366 0.27423 0.50515 1.00000
O15 O 0.69183 0.97462 0.04484 1.00000
O16 O 0.26201 0.34804 0.98498 1.00000
O17 O 0.27423 0.50515 0.13366 1.00000
O18 O 0.59761 0.77855 0.40769 1.00000
O19 O 0.21601 0.58700 0.40668 1.00000
O20 O 0.49282 0.85956 0.73505 1.00000
O21 O 0.66007 0.02447 0.71707 1.00000
O22 O 0.34804 0.98498 0.26201 1.00000
O23 O 0.04484 0.69183 0.97462 1.00000
O24 O 0.04365 0.94623 0.31291 1.00000
