K2Pr(PO3)5
Alexandria ALEXAlex-ID: agm020528126 · 空间群: Cc (#9)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5D15_2_spg9
KPr(PO3)4 KPO3
2024-12-11 08:36:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020528126).
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 agm020528126
data_agm020528126
_cell_length_a 7.27881
_cell_length_b 7.27881
_cell_length_c 13.48653
_cell_angle_alpha 89.58616
_cell_angle_beta 90.41384
_cell_angle_gamma 71.83382
_cell_volume 678.86510
_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 0.56178 0.20969 0.05746 1.00000
K2 K 0.69931 0.68658 0.25480 1.00000
K3 K 0.79031 0.43822 0.55746 1.00000
K4 K 0.31342 0.30069 0.75480 1.00000
Pr1 Pr 0.09447 0.09376 0.24993 1.00000
Pr2 Pr 0.90624 0.90553 0.74993 1.00000
P1 P 0.60600 0.99537 0.51023 1.00000
P2 P 0.38764 0.76615 0.05845 1.00000
P3 P 0.55950 0.22498 0.32673 1.00000
P4 P 0.18325 0.03182 0.52875 1.00000
P5 P 0.23385 0.61236 0.55845 1.00000
P6 P 0.19527 0.55206 0.34184 1.00000
P7 P 0.44794 0.80473 0.84184 1.00000
P8 P 0.96818 0.81675 0.02875 1.00000
P9 P 0.77502 0.44050 0.82673 1.00000
P10 P 0.00463 0.39400 0.01023 1.00000
O1 O 0.24173 0.84164 0.81011 1.00000
O2 O 0.08035 0.08480 0.62585 1.00000
O3 O 0.91520 0.91965 0.12585 1.00000
O4 O 0.42880 0.45081 0.33433 1.00000
O5 O 0.82895 0.37245 0.93978 1.00000
O6 O 0.19690 0.72894 0.01595 1.00000
O7 O 0.65265 0.81020 0.45489 1.00000
O8 O 0.18980 0.34735 0.95489 1.00000
O9 O 0.15836 0.75827 0.31011 1.00000
O10 O 0.77292 0.26314 0.77074 1.00000
O11 O 0.33924 0.93497 0.12832 1.00000
O12 O 0.56388 0.91405 0.78981 1.00000
O13 O 0.54919 0.57120 0.83433 1.00000
O14 O 0.71479 0.00824 0.60323 1.00000
O15 O 0.42093 0.47557 0.59319 1.00000
O16 O 0.15456 0.53495 0.45851 1.00000
O17 O 0.52443 0.57907 0.09319 1.00000
O18 O 0.43815 0.10644 0.28922 1.00000
O19 O 0.08595 0.43612 0.28981 1.00000
O20 O 0.87986 0.92229 0.93510 1.00000
O21 O 0.91411 0.62011 0.03833 1.00000
O22 O 0.62755 0.17105 0.43978 1.00000
O23 O 0.99176 0.28521 0.10323 1.00000
O24 O 0.27106 0.80310 0.51595 1.00000
O25 O 0.46505 0.84544 0.95851 1.00000
O26 O 0.37989 0.08589 0.53833 1.00000
O27 O 0.07771 0.12014 0.43510 1.00000
O28 O 0.06503 0.66076 0.62832 1.00000
O29 O 0.89356 0.56185 0.78922 1.00000
O30 O 0.73686 0.22708 0.27074 1.00000
