CaCo2Ni3
Alexandria ALEXAlex-ID: agm043019012 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_490_spg12
Ca5Ni19 Co CaNi2
2024-09-14 10:40:56.088851
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm043019012).
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 agm043019012
data_agm043019012
_cell_length_a 5.00049
_cell_length_b 5.00049
_cell_length_c 3.96093
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 122.38255
_cell_volume 83.64058
_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 0.00000 0.00000 1.00000
Co1 Co 0.50000 0.00000 0.50000 1.00000
Co2 Co 0.00000 0.50000 0.50000 1.00000
Ni1 Ni 0.67137 0.32863 0.00000 1.00000
Ni2 Ni 0.32863 0.67137 0.00000 1.00000
Ni3 Ni 0.50000 0.50000 0.50000 1.00000
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