Ba2La(ZnIn)2
Alexandria ALEXAlex-ID: agm024503031 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D2_76_spg12
LaZn2 BaIn
2025-05-18 10:29:39
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024503031).
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 agm024503031
data_agm024503031
_cell_length_a 4.89451
_cell_length_b 4.89451
_cell_length_c 12.35569
_cell_angle_alpha 78.64790
_cell_angle_beta 101.35210
_cell_angle_gamma 120.00837
_cell_volume 249.61049
_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
Ba1 Ba 0.88759 0.11241 0.66027 1.00000
Ba2 Ba 0.11241 0.88759 0.33973 1.00000
La1 La 0.00000 0.00000 0.00000 1.00000
Zn1 Zn 0.37595 0.62405 0.12880 1.00000
Zn2 Zn 0.62405 0.37595 0.87120 1.00000
In1 In 0.28389 0.71611 0.85061 1.00000
In2 In 0.71611 0.28389 0.14939 1.00000
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