Mn(CO)5
Alexandria ALEXAlex-ID: agm005248632 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C5_319_spg15
MnCO3 CO2 C
2024-10-20 09:39:17
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005248632).
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 agm005248632
data_agm005248632
_cell_length_a 6.66600
_cell_length_b 12.02553
_cell_length_c 12.84921
_cell_angle_alpha 61.54075
_cell_angle_beta 74.96593
_cell_angle_gamma 73.90920
_cell_volume 860.13375
_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
Mn1 Mn 0.37469 0.02887 0.72790 1.00000
Mn2 Mn 0.13146 0.47113 0.77210 1.00000
Mn3 Mn 0.62531 0.97113 0.27210 1.00000
Mn4 Mn 0.86854 0.52887 0.22790 1.00000
C1 C 0.55836 0.89227 0.70868 1.00000
C2 C 0.15931 0.60773 0.79132 1.00000
C3 C 0.44164 0.10773 0.29132 1.00000
C4 C 0.84069 0.39227 0.20868 1.00000
C5 C 0.16134 0.03642 0.65395 1.00000
C6 C 0.85171 0.46358 0.84605 1.00000
C7 C 0.83866 0.96358 0.34605 1.00000
C8 C 0.14829 0.53642 0.15395 1.00000
C9 C 0.53889 0.05700 0.80712 1.00000
C10 C 0.40301 0.44300 0.69288 1.00000
C11 C 0.46111 0.94300 0.19288 1.00000
C12 C 0.59699 0.55700 0.30712 1.00000
C13 C 0.22789 0.93159 0.87557 1.00000
C14 C 0.03504 0.56841 0.62443 1.00000
C15 C 0.77211 0.06841 0.12443 1.00000
C16 C 0.96496 0.43159 0.37557 1.00000
C17 C 0.48037 0.15703 0.58533 1.00000
C18 C 0.22273 0.34297 0.91467 1.00000
C19 C 0.51963 0.84297 0.41467 1.00000
C20 C 0.77727 0.65703 0.08533 1.00000
O1 O 0.67448 0.80617 0.69602 1.00000
O2 O 0.17666 0.69383 0.80398 1.00000
O3 O 0.32552 0.19383 0.30398 1.00000
O4 O 0.82334 0.30617 0.19602 1.00000
O5 O 0.02832 0.04048 0.60876 1.00000
O6 O 0.67757 0.45952 0.89124 1.00000
O7 O 0.97168 0.95952 0.39124 1.00000
O8 O 0.32243 0.54048 0.10876 1.00000
O9 O 0.64216 0.07513 0.85562 1.00000
O10 O 0.57291 0.42487 0.64438 1.00000
O11 O 0.35784 0.92487 0.14438 1.00000
O12 O 0.42709 0.57513 0.35562 1.00000
O13 O 0.13710 0.87062 0.96700 1.00000
O14 O 0.97472 0.62938 0.53300 1.00000
O15 O 0.86290 0.12938 0.03300 1.00000
O16 O 0.02528 0.37062 0.46700 1.00000
O17 O 0.54844 0.23615 0.49695 1.00000
O18 O 0.28154 0.26385 0.00305 1.00000
O19 O 0.45156 0.76385 0.50305 1.00000
O20 O 0.71846 0.73615 0.99695 1.00000
