Nd2Nb2Cl2O7
Alexandria ALEXAlex-ID: agm008590803 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C2D7_11_spg12
NdNbO4 NdCl3 Nb2O5
2025-01-29 01:33:01
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008590803).
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}
}
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# CIF generated by HEAS from Alexandria entry agm008590803
data_agm008590803
_cell_length_a 8.01343
_cell_length_b 8.01343
_cell_length_c 7.01344
_cell_angle_alpha 67.16052
_cell_angle_beta 112.83948
_cell_angle_gamma 151.32330
_cell_volume 198.01482
_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
Nd1 Nd 0.30787 0.69213 0.33599 1.00000
Nd2 Nd 0.69213 0.30787 0.66401 1.00000
Nb1 Nb 0.96544 0.03456 0.70293 1.00000
Nb2 Nb 0.03456 0.96544 0.29707 1.00000
Cl1 Cl 0.68030 0.31970 0.06795 1.00000
Cl2 Cl 0.31970 0.68030 0.93205 1.00000
O1 O 0.45309 0.54691 0.65933 1.00000
O2 O 0.54691 0.45309 0.34067 1.00000
O3 O 0.91907 0.08093 0.34365 1.00000
O4 O 0.00000 0.00000 0.00000 1.00000
O5 O 0.82413 0.17587 0.56417 1.00000
O6 O 0.08093 0.91907 0.65635 1.00000
O7 O 0.17587 0.82413 0.43583 1.00000
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