Ca3CoC3
Alexandria ALEXAlex-ID: agm005986192 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_684_spg63
Ca11(CoC6)3 CaCoC Ca
2023-08-04 19:18:32.079159
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005986192).
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 agm005986192
data_agm005986192
_cell_length_a 3.50039
_cell_length_b 4.95970
_cell_length_c 14.35968
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 110.66377
_cell_volume 233.25880
_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 0.24573 0.49146 0.88940 1.00000
Ca2 Ca 0.75427 0.50854 0.11060 1.00000
Ca3 Ca 0.24573 0.49146 0.61060 1.00000
Ca4 Ca 0.75427 0.50854 0.38940 1.00000
Ca5 Ca 0.49400 0.98799 0.75000 1.00000
Ca6 Ca 0.50600 0.01201 0.25000 1.00000
Co1 Co 0.50000 0.00000 0.00000 1.00000
Co2 Co 0.50000 0.00000 0.50000 1.00000
C1 C 0.93704 0.87408 0.97198 1.00000
C2 C 0.06296 0.12592 0.02802 1.00000
C3 C 0.93704 0.87408 0.52802 1.00000
C4 C 0.06296 0.12592 0.47198 1.00000
C5 C 0.76900 0.53800 0.75000 1.00000
C6 C 0.23100 0.46200 0.25000 1.00000
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