La2Nb2N2O5
Alexandria ALEXAlex-ID: agm005287873 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C2D5_41_spg1
LaNbO4 Nb5N6 La3NbO7 N2
2024-10-06 07:21:33
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005287873).
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 agm005287873
data_agm005287873
_cell_length_a 5.68911
_cell_length_b 8.08333
_cell_length_c 13.74482
_cell_angle_alpha 81.61139
_cell_angle_beta 89.81555
_cell_angle_gamma 89.73777
_cell_volume 625.31135
_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
La1 La 0.66574 0.86105 0.56996 1.00000
La2 La 0.25789 0.77050 0.90126 1.00000
La3 La 0.73860 0.72134 0.11980 1.00000
La4 La 0.23669 0.66231 0.37804 1.00000
La5 La 0.72823 0.33326 0.61736 1.00000
La6 La 0.25390 0.27910 0.87285 1.00000
La7 La 0.72759 0.22347 0.09466 1.00000
La8 La 0.18049 0.14151 0.43204 1.00000
Nb1 Nb 0.74773 0.94090 0.31443 1.00000
Nb2 Nb 0.24761 0.98389 0.09931 1.00000
Nb3 Nb 0.22000 0.59823 0.67258 1.00000
Nb4 Nb 0.74556 0.50879 0.88553 1.00000
Nb5 Nb 0.22724 0.46247 0.11846 1.00000
Nb6 Nb 0.71924 0.41512 0.32589 1.00000
Nb7 Nb 0.76004 0.03077 0.87994 1.00000
Nb8 Nb 0.21543 0.07186 0.67221 1.00000
N1 N 0.30732 0.81808 0.69731 1.00000
N2 N 0.81609 0.27498 0.91370 1.00000
N3 N 0.44087 0.03930 0.98731 1.00000
N4 N 0.44675 0.12553 0.57058 1.00000
N5 N 0.17505 0.22776 0.11456 1.00000
N6 N 0.79988 0.17736 0.30212 1.00000
N7 N 0.06214 0.02264 0.82427 1.00000
N8 N 0.95572 0.08599 0.58511 1.00000
O1 O 0.46541 0.90857 0.40613 1.00000
O2 O 0.53804 0.97060 0.18841 1.00000
O3 O 0.68384 0.77758 0.90031 1.00000
O4 O 0.95325 0.86879 0.42758 1.00000
O5 O 0.93718 0.96298 0.02908 1.00000
O6 O 0.01260 0.87146 0.23031 1.00000
O7 O 0.92035 0.61807 0.61430 1.00000
O8 O 0.05651 0.56374 0.82250 1.00000
O9 O 0.30954 0.72724 0.08822 1.00000
O10 O 0.63879 0.66512 0.30126 1.00000
O11 O 0.41992 0.58986 0.55902 1.00000
O12 O 0.46002 0.47301 0.98172 1.00000
O13 O 0.53898 0.50133 0.77523 1.00000
O14 O 0.03297 0.50362 0.22913 1.00000
O15 O 0.95809 0.53355 0.02340 1.00000
O16 O 0.92539 0.41489 0.43522 1.00000
O17 O 0.15333 0.32595 0.69856 1.00000
O18 O 0.55186 0.43794 0.17830 1.00000
O19 O 0.42402 0.38511 0.38759 1.00000
O20 O 0.55915 0.12436 0.77445 1.00000
