Ca(In2Au)2
Alexandria ALEXAlex-ID: agm003462002 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_87_spg65
CaIn2Au In2Au
2022-02-16 05:13:14.514312
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003462002).
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 agm003462002
data_agm003462002
_cell_length_a 4.23149
_cell_length_b 4.59026
_cell_length_c 9.27773
_cell_angle_alpha 104.32254
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 174.60626
_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 0.00000 0.00000 0.00000 1.00000
In1 In 0.50000 0.82972 0.65944 1.00000
In2 In 0.00000 0.68744 0.37488 1.00000
In3 In 0.50000 0.17028 0.34056 1.00000
In4 In 0.00000 0.31256 0.62512 1.00000
Au1 Au 0.50000 0.57496 0.14993 1.00000
Au2 Au 0.50000 0.42504 0.85007 1.00000
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