Cr(NO2)2
Alexandria ALEXAlex-ID: agm005284471 · 空间群: Pm (#6)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_1785_spg6
N2O Cr2O3 NO2
2023-05-06 22:16:00.156032
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005284471).
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 agm005284471
data_agm005284471
_cell_length_a 6.08012
_cell_length_b 7.02007
_cell_length_c 4.97857
_cell_angle_alpha 91.51825
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 212.42506
_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
Cr1 Cr 0.00000 0.23611 0.18586 1.00000
Cr2 Cr 0.50000 0.48823 0.30174 1.00000
N1 N 0.00000 0.87381 0.14952 1.00000
N2 N 0.00000 0.16535 0.59620 1.00000
N3 N 0.50000 0.73597 0.74714 1.00000
N4 N 0.50000 0.57381 0.85031 1.00000
O1 O 0.82796 0.97639 0.15129 1.00000
O2 O 0.17204 0.97639 0.15129 1.00000
O3 O 0.00000 0.99857 0.65717 1.00000
O4 O 0.00000 0.29822 0.77756 1.00000
O5 O 0.74967 0.37290 0.21359 1.00000
O6 O 0.25033 0.37290 0.21359 1.00000
O7 O 0.50000 0.72119 0.47193 1.00000
O8 O 0.50000 0.42413 0.67981 1.00000
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