Li6Ca12Al
Alexandria ALEXAlex-ID: agm003691908 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C12_24_spg148
Li2Ca Ca8Al3 Ca
2022-04-13 00:19:14.257366
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003691908).
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 agm003691908
data_agm003691908
_cell_length_a 8.62900
_cell_length_b 8.62900
_cell_length_c 8.62900
_cell_angle_alpha 87.60728
_cell_angle_beta 87.60728
_cell_angle_gamma 87.60728
_cell_volume 640.87648
_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 0.74346 0.90637 0.24843 1.00000
Li2 Li 0.75157 0.25654 0.09363 1.00000
Li3 Li 0.09363 0.75157 0.25654 1.00000
Li4 Li 0.25654 0.09363 0.75157 1.00000
Li5 Li 0.24843 0.74346 0.90637 1.00000
Li6 Li 0.90637 0.24843 0.74346 1.00000
Ca1 Ca 0.79983 0.54284 0.43992 1.00000
Ca2 Ca 0.43992 0.79983 0.54284 1.00000
Ca3 Ca 0.54284 0.43992 0.79983 1.00000
Ca4 Ca 0.20017 0.45716 0.56008 1.00000
Ca5 Ca 0.56008 0.20017 0.45716 1.00000
Ca6 Ca 0.45716 0.56008 0.20017 1.00000
Ca7 Ca 0.01013 0.14789 0.35418 1.00000
Ca8 Ca 0.85211 0.64582 0.98987 1.00000
Ca9 Ca 0.64582 0.98987 0.85211 1.00000
Ca10 Ca 0.98987 0.85211 0.64582 1.00000
Ca11 Ca 0.14789 0.35418 0.01013 1.00000
Ca12 Ca 0.35418 0.01013 0.14789 1.00000
Al1 Al 0.00000 0.00000 0.00000 1.00000
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