Ca2ZrNi2
Alexandria ALEXAlex-ID: agm005409417 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_5_spg139
ZrNi ZrNi3 Ca
2023-03-17 11:11:40.637385
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005409417).
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 agm005409417
data_agm005409417
_cell_length_a 6.87003
_cell_length_b 6.87003
_cell_length_c 6.87003
_cell_angle_alpha 145.20962
_cell_angle_beta 145.20962
_cell_angle_gamma 50.02226
_cell_volume 105.05107
_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 0.25000 0.75000 0.50000 1.00000
Ca2 Ca 0.75000 0.25000 0.50000 1.00000
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Ni1 Ni 0.58930 0.58930 0.00000 1.00000
Ni2 Ni 0.41070 0.41070 0.00000 1.00000
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