PmY(ZrNb2)2
Alexandria ALEXAlex-ID: agm014131237 · 空间群: Pmmm (#47)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_600_spg47
Pm5Y PmY2 Zr ZrNb17
2024-10-15 14:47:56.599919
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm014131237).
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 agm014131237
data_agm014131237
_cell_length_a 3.48654
_cell_length_b 4.98317
_cell_length_c 9.99304
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 173.61955
_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
Pm1 Pm 0.00000 0.00000 0.50000 1.00000
Y1 Y 0.50000 0.50000 0.00000 1.00000
Zr1 Zr 0.50000 0.50000 0.50000 1.00000
Zr2 Zr 0.00000 0.00000 0.00000 1.00000
Nb1 Nb 0.50000 0.00000 0.24329 1.00000
Nb2 Nb 0.50000 0.00000 0.75671 1.00000
Nb3 Nb 0.00000 0.50000 0.74454 1.00000
Nb4 Nb 0.00000 0.50000 0.25546 1.00000
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