Ac3Ni2Cl
Alexandria ALEXAlex-ID: agm005754672 · 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
AB2C3_39_spg63
Ac2Ni AcNi AcCl3
2023-08-17 07:48:50.511082
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754672).
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 agm005754672
data_agm005754672
_cell_length_a 4.51221
_cell_length_b 7.79043
_cell_length_c 10.68315
_cell_angle_alpha 89.99917
_cell_angle_beta 90.00003
_cell_angle_gamma 106.83399
_cell_volume 359.44276
_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
Ac1 Ac 0.62054 0.24108 0.05523 1.00000
Ac2 Ac 0.11199 0.22399 0.75000 1.00000
Ac3 Ac 0.62054 0.24108 0.44477 1.00000
Ac4 Ac 0.88801 0.77601 0.25000 1.00000
Ac5 Ac 0.37946 0.75892 0.94477 1.00000
Ac6 Ac 0.37946 0.75892 0.55523 1.00000
Ni1 Ni 0.00000 0.00000 0.00000 1.00000
Ni2 Ni 0.00000 0.00000 0.50000 1.00000
Ni3 Ni 0.48612 0.97224 0.25000 1.00000
Ni4 Ni 0.51388 0.02776 0.75000 1.00000
Cl1 Cl 0.22062 0.44124 0.25000 1.00000
Cl2 Cl 0.77938 0.55876 0.75000 1.00000
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