Na3CoCl6
Alexandria ALEXAlex-ID: agm005993565 · 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
AB3C6_7_spg12
CoCl3 NaCl
2023-09-17 22:59:51
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005993565).
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
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# CIF generated by HEAS from Alexandria entry agm005993565
data_agm005993565
_cell_length_a 6.95176
_cell_length_b 6.76289
_cell_length_c 6.81956
_cell_angle_alpha 118.56867
_cell_angle_beta 120.64340
_cell_angle_gamma 90.00000
_cell_volume 229.30714
_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
Na1 Na 0.74850 0.28547 0.49699 1.00000
Na2 Na 0.25150 0.71453 0.50301 1.00000
Na3 Na 0.00000 0.00000 0.00000 1.00000
Co1 Co 0.50000 0.50000 0.00000 1.00000
Cl1 Cl 0.33749 0.34852 0.13560 1.00000
Cl2 Cl 0.20190 0.65148 0.86440 1.00000
Cl3 Cl 0.66251 0.65148 0.86440 1.00000
Cl4 Cl 0.79810 0.34852 0.13560 1.00000
Cl5 Cl 0.28509 0.15723 0.57017 1.00000
Cl6 Cl 0.71491 0.84277 0.42983 1.00000
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