Ca3(AlIn2)2
Alexandria ALEXAlex-ID: agm005656786 · 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
A2B3C4_272_spg12
CaAl2 CaIn2
2023-06-26 16:53:40.447083
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005656786).
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 agm005656786
data_agm005656786
_cell_length_a 4.89003
_cell_length_b 6.17284
_cell_length_c 8.79994
_cell_angle_alpha 74.11212
_cell_angle_beta 73.86837
_cell_angle_gamma 66.66587
_cell_volume 230.23004
_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
Ca1 Ca 0.33598 0.65671 0.67132 1.00000
Ca2 Ca 0.00000 0.00000 0.00000 1.00000
Ca3 Ca 0.66402 0.34329 0.32868 1.00000
Al1 Al 0.38927 0.94370 0.27775 1.00000
Al2 Al 0.61073 0.05630 0.72225 1.00000
In1 In 0.30682 0.35386 0.03250 1.00000
In2 In 0.69318 0.64614 0.96750 1.00000
In3 In 0.08337 0.24522 0.58804 1.00000
In4 In 0.91663 0.75478 0.41196 1.00000
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