La3(PrZn)2
Alexandria ALEXAlex-ID: agm003311005 · 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
A2B2C3_208_spg12
La3Pr5 La3PrZn4 La4Zn3
2022-02-04 02:30:17.372353
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003311005).
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 agm003311005
data_agm003311005
_cell_length_a 5.56649
_cell_length_b 6.60851
_cell_length_c 6.42176
_cell_angle_alpha 98.51012
_cell_angle_beta 90.00000
_cell_angle_gamma 114.90792
_cell_volume 211.38813
_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
La1 La 0.50000 0.00000 0.00000 1.00000
La2 La 0.65386 0.30772 0.54299 1.00000
La3 La 0.34614 0.69228 0.45701 1.00000
Pr1 Pr 0.82795 0.65590 0.08592 1.00000
Pr2 Pr 0.17205 0.34410 0.91408 1.00000
Zn1 Zn 0.93496 0.86991 0.64756 1.00000
Zn2 Zn 0.06504 0.13009 0.35244 1.00000
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