NbOsO4
Alexandria ALEXAlex-ID: agm002173553 · 空间群: I4_1md (#109)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_282_spg109
OsO2 Nb2O5 Os
2018-06-15 14:23:28
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002173553).
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
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# CIF generated by HEAS from Alexandria entry agm002173553
data_agm002173553
_cell_length_a 5.70106
_cell_length_b 5.70106
_cell_length_c 5.70026
_cell_angle_alpha 104.72184
_cell_angle_beta 104.72184
_cell_angle_gamma 119.44894
_cell_volume 139.33759
_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
Nb1 Nb 0.22598 0.72594 0.50007 1.00000
Nb2 Nb 0.47594 0.47598 0.00007 1.00000
Os1 Os 0.76042 0.26038 0.49997 1.00000
Os2 Os 0.01038 0.01042 0.99997 1.00000
O1 O 0.95424 0.75212 0.20211 1.00000
O2 O 0.47257 0.25492 0.21794 1.00000
O3 O 0.50202 0.79994 0.29768 1.00000
O4 O 0.00466 0.28680 0.28224 1.00000
O5 O 0.00492 0.72257 0.71794 1.00000
O6 O 0.50212 0.20424 0.70211 1.00000
O7 O 0.54994 0.75202 0.79768 1.00000
O8 O 0.03680 0.25466 0.78224 1.00000
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