BaC2O5
Alexandria ALEXAlex-ID: agm005260100 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_755_spg12
BaCO3 CO2
2023-05-07 02:47:37.125134
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005260100).
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 agm005260100
data_agm005260100
_cell_length_a 6.74983
_cell_length_b 6.74983
_cell_length_c 6.90028
_cell_angle_alpha 68.70699
_cell_angle_beta 68.70699
_cell_angle_gamma 67.81901
_cell_volume 261.76565
_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 0.67263 0.67263 0.22644 1.00000
Ba2 Ba 0.32737 0.32737 0.77356 1.00000
C1 C 0.25449 0.46404 0.25389 1.00000
C2 C 0.74551 0.53596 0.74611 1.00000
C3 C 0.53596 0.74551 0.74611 1.00000
C4 C 0.46404 0.25449 0.25389 1.00000
O1 O 0.22859 0.58465 0.37020 1.00000
O2 O 0.77141 0.41535 0.62980 1.00000
O3 O 0.41535 0.77141 0.62980 1.00000
O4 O 0.58465 0.22859 0.37020 1.00000
O5 O 0.13048 0.49415 0.13866 1.00000
O6 O 0.86952 0.50585 0.86134 1.00000
O7 O 0.50585 0.86952 0.86134 1.00000
O8 O 0.49415 0.13048 0.13866 1.00000
O9 O 0.02367 0.02367 0.06590 1.00000
O10 O 0.97633 0.97633 0.93410 1.00000
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