Li2(LaZn3)3
Alexandria ALEXAlex-ID: agm005604827 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C9_126_spg71
LaZn4 Li2LaZn4 LaZn2
2023-06-14 07:03:38.946464
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005604827).
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 agm005604827
data_agm005604827
_cell_length_a 4.61015
_cell_length_b 8.48263
_cell_length_c 8.48263
_cell_angle_alpha 63.30567
_cell_angle_beta 74.23214
_cell_angle_gamma 74.23213
_cell_volume 280.85995
_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
Li1 Li 0.50000 0.31332 0.68668 1.00000
Li2 Li 0.50000 0.68668 0.31332 1.00000
La1 La 0.00000 0.00000 0.00000 1.00000
La2 La 0.70676 0.29324 0.29324 1.00000
La3 La 0.29324 0.70676 0.70676 1.00000
Zn1 Zn 0.00000 0.50000 0.50000 1.00000
Zn2 Zn 0.66055 0.98417 0.69473 1.00000
Zn3 Zn 0.33945 0.01583 0.30527 1.00000
Zn4 Zn 0.66055 0.69473 0.98417 1.00000
Zn5 Zn 0.33945 0.30527 0.01583 1.00000
Zn6 Zn 0.86536 0.84817 0.42111 1.00000
Zn7 Zn 0.13464 0.15183 0.57889 1.00000
Zn8 Zn 0.86536 0.42111 0.84817 1.00000
Zn9 Zn 0.13464 0.57889 0.15183 1.00000
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