Mo2N2O7
Alexandria ALEXAlex-ID: agm005287299 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C7_1090_spg2
N2O MoO3
2023-05-09 10:22:54.407336
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005287299).
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 agm005287299
data_agm005287299
_cell_length_a 6.54582
_cell_length_b 8.08321
_cell_length_c 8.74503
_cell_angle_alpha 105.26783
_cell_angle_beta 92.21545
_cell_angle_gamma 100.45795
_cell_volume 437.13690
_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
Mo1 Mo 0.23669 0.05244 0.66372 1.00000
Mo2 Mo 0.76331 0.94756 0.33628 1.00000
Mo3 Mo 0.29517 0.40469 0.03230 1.00000
Mo4 Mo 0.70483 0.59531 0.96770 1.00000
N1 N 0.77148 0.55492 0.46212 1.00000
N2 N 0.22852 0.44508 0.53788 1.00000
N3 N 0.66297 0.93491 0.84164 1.00000
N4 N 0.33703 0.06509 0.15836 1.00000
O1 O 0.17535 0.18956 0.85933 1.00000
O2 O 0.82465 0.81044 0.14067 1.00000
O3 O 0.29364 0.86987 0.71040 1.00000
O4 O 0.70636 0.13013 0.28960 1.00000
O5 O 0.46685 0.16743 0.62478 1.00000
O6 O 0.53315 0.83257 0.37522 1.00000
O7 O 0.14007 0.52206 0.15161 1.00000
O8 O 0.85993 0.47794 0.84839 1.00000
O9 O 0.73374 0.80788 0.82000 1.00000
O10 O 0.26626 0.19212 0.18000 1.00000
O11 O 0.92992 0.04811 0.55788 1.00000
O12 O 0.07008 0.95189 0.44212 1.00000
O13 O 0.58900 0.45337 0.10736 1.00000
O14 O 0.41100 0.54663 0.89264 1.00000
