Ba5Li2Ca5
Alexandria ALEXAlex-ID: agm005653513 · 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
A2B5C5_50_spg12
Li2Ca Ba Ca
2023-06-20 16:36:27.880094
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005653513).
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 agm005653513
data_agm005653513
_cell_length_a 6.13679
_cell_length_b 10.70128
_cell_length_c 9.93930
_cell_angle_alpha 70.30269
_cell_angle_beta 72.04404
_cell_angle_gamma 73.34502
_cell_volume 572.31136
_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 0.50000 0.50000 0.50000 1.00000
Ba2 Ba 0.38460 0.30361 0.92657 1.00000
Ba3 Ba 0.33641 0.99869 0.32863 1.00000
Ba4 Ba 0.66359 0.00131 0.67137 1.00000
Ba5 Ba 0.61540 0.69639 0.07343 1.00000
Li1 Li 0.85266 0.52797 0.76536 1.00000
Li2 Li 0.14734 0.47203 0.23464 1.00000
Ca1 Ca 0.92721 0.73381 0.41182 1.00000
Ca2 Ca 0.25550 0.73034 0.75844 1.00000
Ca3 Ca 0.74450 0.26966 0.24156 1.00000
Ca4 Ca 0.07279 0.26619 0.58818 1.00000
Ca5 Ca 0.00000 0.00000 0.00000 1.00000
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