PrZr6Sc2Nb3
Alexandria ALEXAlex-ID: agm034522017 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_48_spg12
ZrNb17 Zr3Sc Pr ZrSc2
2024-10-22 18:58:24.981688
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034522017).
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 agm034522017
data_agm034522017
_cell_length_a 5.21707
_cell_length_b 5.79785
_cell_length_c 10.29265
_cell_angle_alpha 77.64918
_cell_angle_beta 81.81570
_cell_angle_gamma 63.24513
_cell_volume 271.18645
_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
Pr1 Pr 0.00000 0.50000 0.00000 1.00000
Zr1 Zr 0.02305 0.06394 0.27267 1.00000
Zr2 Zr 0.32161 0.24912 0.72603 1.00000
Zr3 Zr 0.97695 0.93606 0.72733 1.00000
Zr4 Zr 0.35842 0.41101 0.27074 1.00000
Zr5 Zr 0.67839 0.75088 0.27397 1.00000
Zr6 Zr 0.64158 0.58899 0.72926 1.00000
Sc1 Sc 0.67017 0.15887 0.00110 1.00000
Sc2 Sc 0.32983 0.84113 0.99890 1.00000
Nb1 Nb 0.82538 0.33451 0.49992 1.00000
Nb2 Nb 0.17462 0.66549 0.50008 1.00000
Nb3 Nb 0.50000 0.00000 0.50000 1.00000
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