H12OsC4NO4F
Alexandria ALEXAlex-ID: agm005289097 · 空间群: Aem2 (#39)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD4E4F12_3_spg39
H4NF H2O C Os
2023-05-30 08:37:19.255074
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005289097).
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 agm005289097
data_agm005289097
_cell_length_a 8.11327
_cell_length_b 8.11327
_cell_length_c 7.38998
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 92.08326
_cell_volume 486.12447
_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
H1 H 0.06691 0.07218 0.30023 1.00000
H2 H 0.07218 0.06691 0.69977 1.00000
H3 H 0.56691 0.57218 0.69977 1.00000
H4 H 0.57218 0.56691 0.30023 1.00000
H5 H 0.18976 0.93867 0.43711 1.00000
H6 H 0.93867 0.18976 0.56289 1.00000
H7 H 0.68976 0.43867 0.56289 1.00000
H8 H 0.43867 0.68976 0.43711 1.00000
H9 H 0.05527 0.85297 0.26389 1.00000
H10 H 0.85297 0.05527 0.73611 1.00000
H11 H 0.55527 0.35297 0.73611 1.00000
H12 H 0.35297 0.55527 0.26389 1.00000
H13 H 0.76885 0.06384 0.33604 1.00000
H14 H 0.06384 0.76885 0.66396 1.00000
H15 H 0.26885 0.56384 0.66396 1.00000
H16 H 0.56384 0.26885 0.33604 1.00000
H17 H 0.76325 0.84444 0.30440 1.00000
H18 H 0.84444 0.76325 0.69560 1.00000
H19 H 0.26325 0.34444 0.69560 1.00000
H20 H 0.34444 0.26325 0.30440 1.00000
H21 H 0.67204 0.93073 0.50354 1.00000
H22 H 0.93073 0.67204 0.49646 1.00000
H23 H 0.17204 0.43073 0.49646 1.00000
H24 H 0.43073 0.17204 0.50354 1.00000
Os1 Os 0.41805 0.91805 0.92557 1.00000
Os2 Os 0.91805 0.41805 0.07443 1.00000
C1 C 0.07261 0.95097 0.36490 1.00000
C2 C 0.95097 0.07261 0.63510 1.00000
C3 C 0.57261 0.45097 0.63510 1.00000
C4 C 0.45097 0.57261 0.36490 1.00000
C5 C 0.77202 0.94411 0.40413 1.00000
C6 C 0.94411 0.77202 0.59587 1.00000
C7 C 0.27202 0.44411 0.59587 1.00000
C8 C 0.44411 0.27202 0.40413 1.00000
N1 N 0.93459 0.93459 0.50000 1.00000
N2 N 0.43459 0.43459 0.50000 1.00000
O1 O 0.44768 0.94768 0.15713 1.00000
O2 O 0.94768 0.44768 0.84287 1.00000
O3 O 0.26345 0.76345 0.93139 1.00000
O4 O 0.76345 0.26345 0.06861 1.00000
O5 O 0.61475 0.85914 0.86405 1.00000
O6 O 0.85914 0.61475 0.13595 1.00000
O7 O 0.11475 0.35914 0.13595 1.00000
O8 O 0.35914 0.11475 0.86405 1.00000
F1 F 0.38206 0.88206 0.63928 1.00000
F2 F 0.88206 0.38206 0.36072 1.00000
