Ba(CO)4
Alexandria ALEXAlex-ID: agm005249002 · 空间群: I4/mcm (#140)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C4_117_spg140
BaCO3 CO2 C
2023-05-07 12:33:07.132770
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005249002).
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 agm005249002
data_agm005249002
_cell_length_a 7.75790
_cell_length_b 7.75790
_cell_length_c 7.75790
_cell_angle_alpha 130.75262
_cell_angle_beta 130.75262
_cell_angle_gamma 72.20641
_cell_volume 261.96157
_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
Ba1 Ba 0.75000 0.75000 0.00000 1.00000
Ba2 Ba 0.25000 0.25000 0.00000 1.00000
C1 C 0.97834 0.47834 0.33909 1.00000
C2 C 0.02166 0.52166 0.66091 1.00000
C3 C 0.52166 0.86075 0.50000 1.00000
C4 C 0.47834 0.13925 0.50000 1.00000
C5 C 0.63925 0.97834 0.50000 1.00000
C6 C 0.13925 0.63925 0.66091 1.00000
C7 C 0.86075 0.36075 0.33909 1.00000
C8 C 0.36075 0.02166 0.50000 1.00000
O1 O 0.04635 0.54635 0.85478 1.00000
O2 O 0.95365 0.45365 0.14522 1.00000
O3 O 0.54635 0.69157 0.50000 1.00000
O4 O 0.45365 0.30843 0.50000 1.00000
O5 O 0.80843 0.95365 0.50000 1.00000
O6 O 0.30843 0.80843 0.85478 1.00000
O7 O 0.69157 0.19157 0.14522 1.00000
O8 O 0.19157 0.04635 0.50000 1.00000
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