Ca(Ac3Co)2
Alexandria ALEXAlex-ID: agm005706642 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1464_spg71
Ac3Co Ca
2023-07-06 14:42:33.764815
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005706642).
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 agm005706642
data_agm005706642
_cell_length_a 9.47173
_cell_length_b 9.47173
_cell_length_c 9.47173
_cell_angle_alpha 110.49494
_cell_angle_beta 112.69473
_cell_angle_gamma 105.31075
_cell_volume 651.31107
_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 0.00000 0.50000 0.50000 1.00000
Ca2 Ca 0.00000 0.00000 0.00000 1.00000
Ac1 Ac 0.51048 0.81741 0.69307 1.00000
Ac2 Ac 0.48952 0.18259 0.30693 1.00000
Ac3 Ac 0.12434 0.81741 0.30693 1.00000
Ac4 Ac 0.87566 0.18259 0.69307 1.00000
Ac5 Ac 0.77140 0.97866 0.20726 1.00000
Ac6 Ac 0.22860 0.02134 0.79274 1.00000
Ac7 Ac 0.22860 0.43586 0.20726 1.00000
Ac8 Ac 0.77140 0.56414 0.79274 1.00000
Ac9 Ac 0.69153 0.30981 0.00134 1.00000
Ac10 Ac 0.30847 0.69019 0.99866 1.00000
Ac11 Ac 0.30847 0.30981 0.61828 1.00000
Ac12 Ac 0.69153 0.69019 0.38172 1.00000
Co1 Co 0.50000 0.10641 0.60641 1.00000
Co2 Co 0.50000 0.89359 0.39359 1.00000
Co3 Co 0.59958 0.59958 1.00000 1.00000
Co4 Co 0.40042 0.40042 0.00000 1.00000
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