Zr2MnCd2
Alexandria ALEXAlex-ID: agm005407288 · 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_106_spg139
Zr2Cd ZrMn2 ZrCd2
2023-03-17 18:19:01.862448
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005407288).
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 agm005407288
data_agm005407288
_cell_length_a 8.65389
_cell_length_b 8.65389
_cell_length_c 8.65389
_cell_angle_alpha 155.08516
_cell_angle_beta 155.08516
_cell_angle_gamma 35.52424
_cell_volume 114.87850
_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
Zr1 Zr 0.58629 0.58629 0.00000 1.00000
Zr2 Zr 0.41371 0.41371 0.00000 1.00000
Mn1 Mn 0.00000 0.00000 0.00000 1.00000
Cd1 Cd 0.25000 0.75000 0.50000 1.00000
Cd2 Cd 0.75000 0.25000 0.50000 1.00000
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