DyZr2(Ti2Nb)3
Alexandria ALEXAlex-ID: agm027998615 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_263_spg12
Dy Ti Zr TiNb7
2024-10-22 22:35:35.667410
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm027998615).
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 agm027998615
data_agm027998615
_cell_length_a 5.65180
_cell_length_b 5.65180
_cell_length_c 10.20657
_cell_angle_alpha 70.38635
_cell_angle_beta 70.38635
_cell_angle_gamma 50.52778
_cell_volume 233.69201
_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
Dy1 Dy 0.00000 0.00000 0.50000 1.00000
Zr1 Zr 0.33051 0.33051 0.46522 1.00000
Zr2 Zr 0.66949 0.66949 0.53478 1.00000
Ti1 Ti 0.40634 0.40634 0.76675 1.00000
Ti2 Ti 0.26225 0.26225 0.21007 1.00000
Ti3 Ti 0.59366 0.59366 0.23325 1.00000
Ti4 Ti 0.09434 0.09434 0.75991 1.00000
Ti5 Ti 0.73775 0.73775 0.78993 1.00000
Ti6 Ti 0.90566 0.90566 0.24009 1.00000
Nb1 Nb 0.16742 0.16742 0.99932 1.00000
Nb2 Nb 0.83258 0.83258 0.00068 1.00000
Nb3 Nb 0.50000 0.50000 0.00000 1.00000
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