Ca2Zn3Ni
Alexandria ALEXAlex-ID: agm005683404 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_139_spg8
Ca3Zn3Ni2 Ca2Zn3Ni2 CaZn2
2023-08-07 06:31:06.787944
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005683404).
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 agm005683404
data_agm005683404
_cell_length_a 4.44784
_cell_length_b 5.64094
_cell_length_c 5.71584
_cell_angle_alpha 79.49776
_cell_angle_beta 67.10269
_cell_angle_gamma 66.78099
_cell_volume 121.33908
_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 0.55312 0.19572 0.69805 1.00000
Ca2 Ca 0.44390 0.80803 0.30417 1.00000
Zn1 Zn 0.85242 0.59613 0.69903 1.00000
Zn2 Zn 0.82133 0.24374 0.11360 1.00000
Zn3 Zn 0.16667 0.75286 0.91381 1.00000
Ni1 Ni 0.16257 0.40352 0.27134 1.00000
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