Ca6CCl8
Alexandria ALEXAlex-ID: agm072829677 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_260_spg147
Ca3C3Cl2 Ca CaCl2
2024-10-05 13:36:04.137343
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072829677).
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}
}
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# CIF generated by HEAS from Alexandria entry agm072829677
data_agm072829677
_cell_length_a 7.30932
_cell_length_b 7.36873
_cell_length_c 7.98899
_cell_angle_alpha 66.49048
_cell_angle_beta 86.30749
_cell_angle_gamma 83.20905
_cell_volume 391.73543
_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 0.36053 0.87292 0.28016 1.00000
Ca2 Ca 0.20333 0.22517 0.48892 1.00000
Ca3 Ca 0.64523 0.25322 0.22841 1.00000
Ca4 Ca 0.63947 0.12708 0.71984 1.00000
Ca5 Ca 0.79667 0.77483 0.51108 1.00000
Ca6 Ca 0.35477 0.74678 0.77159 1.00000
C1 C 0.50000 0.00000 0.50000 1.00000
Cl1 Cl 0.19854 0.57121 0.56930 1.00000
Cl2 Cl 0.80146 0.42879 0.43070 1.00000
Cl3 Cl 0.69964 0.92106 0.11294 1.00000
Cl4 Cl 0.97559 0.90622 0.73433 1.00000
Cl5 Cl 0.33517 0.53714 0.16160 1.00000
Cl6 Cl 0.30036 0.07894 0.88706 1.00000
Cl7 Cl 0.02441 0.09378 0.26567 1.00000
Cl8 Cl 0.66483 0.46286 0.83840 1.00000
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