CaCo2
Alexandria ALEXAlex-ID: agm005482667 · 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
AB2_1822_spg2
Co Ca
2023-03-19 07:01:21.543513
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005482667).
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 agm005482667
data_agm005482667
_cell_length_a 5.65088
_cell_length_b 5.65088
_cell_length_c 5.53805
_cell_angle_alpha 81.20204
_cell_angle_beta 81.20204
_cell_angle_gamma 39.59609
_cell_volume 111.21568
_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
Ca1 Ca 0.02206 0.02206 0.97524 1.00000
Ca2 Ca 0.25572 0.25572 0.30255 1.00000
Co1 Co 0.72632 0.72632 0.74059 1.00000
Co2 Co 0.55146 0.55146 0.53718 1.00000
Co3 Co 0.93880 0.93880 0.52294 1.00000
Co4 Co 0.33898 0.33898 0.75483 1.00000
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