KNb5Pb2O15
Alexandria ALEXAlex-ID: agm020455336 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5D15_26_spg26
Nb2PbO6 Nb4Pb3O13 K4Nb6O17
2024-11-17 15:34:19.383285
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020455336).
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 agm020455336
data_agm020455336
_cell_length_a 13.04246
_cell_length_b 3.97720
_cell_length_c 13.00825
_cell_angle_alpha 89.78860
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 674.76597
_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 0.67993 0.50628 0.08378 1.00000
K2 K 0.17993 0.49372 0.91622 1.00000
Nb1 Nb 0.58859 0.00532 0.54317 1.00000
Nb2 Nb 0.43569 0.99046 0.97211 1.00000
Nb3 Nb 0.08859 0.99468 0.45683 1.00000
Nb4 Nb 0.93569 0.00954 0.02789 1.00000
Nb5 Nb 0.29023 0.01381 0.68945 1.00000
Nb6 Nb 0.72426 0.00413 0.82956 1.00000
Nb7 Nb 0.22426 0.99587 0.17044 1.00000
Nb8 Nb 0.79023 0.98619 0.31055 1.00000
Nb9 Nb 0.50134 0.04430 0.26193 1.00000
Nb10 Nb 0.00134 0.95570 0.73807 1.00000
Pb1 Pb 0.51566 0.50328 0.76501 1.00000
Pb2 Pb 0.01566 0.49672 0.23499 1.00000
Pb3 Pb 0.87495 0.47726 0.51521 1.00000
Pb4 Pb 0.37495 0.52274 0.48479 1.00000
O1 O 0.49534 0.00037 0.41026 1.00000
O2 O 0.50011 0.99878 0.09911 1.00000
O3 O 0.99534 0.99963 0.58974 1.00000
O4 O 0.00011 0.00122 0.90089 1.00000
O5 O 0.15032 0.99544 0.74812 1.00000
O6 O 0.84175 0.00376 0.75002 1.00000
O7 O 0.34175 0.99624 0.24998 1.00000
O8 O 0.65032 0.00456 0.25188 1.00000
O9 O 0.55731 0.50250 0.54632 1.00000
O10 O 0.41988 0.50101 0.95380 1.00000
O11 O 0.05731 0.49750 0.45368 1.00000
O12 O 0.91988 0.49899 0.04620 1.00000
O13 O 0.28860 0.50257 0.66645 1.00000
O14 O 0.69328 0.50266 0.82633 1.00000
O15 O 0.19328 0.49734 0.17367 1.00000
O16 O 0.78860 0.49743 0.33355 1.00000
O17 O 0.71154 0.00298 0.47340 1.00000
O18 O 0.28523 0.99993 0.03872 1.00000
O19 O 0.21154 0.99702 0.52660 1.00000
O20 O 0.78523 0.00007 0.96128 1.00000
O21 O 0.49447 0.50762 0.25463 1.00000
O22 O 0.99447 0.49238 0.74537 1.00000
O23 O 0.62741 0.00253 0.68612 1.00000
O24 O 0.35431 0.00506 0.81723 1.00000
O25 O 0.12741 0.99747 0.31388 1.00000
O26 O 0.85431 0.99494 0.18277 1.00000
O27 O 0.41672 0.99745 0.60004 1.00000
O28 O 0.56013 0.00199 0.88911 1.00000
O29 O 0.06013 0.99801 0.11089 1.00000
O30 O 0.91672 0.00255 0.39996 1.00000
