Ca2In3Au2
Alexandria ALEXAlex-ID: agm008679482 · 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
A2B2C3_1633_spg65
CaIn2Au CaInAu
2024-05-09 10:44:11.273676
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008679482).
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 agm008679482
data_agm008679482
_cell_length_a 10.52085
_cell_length_b 10.52085
_cell_length_c 3.86590
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 155.19056
_cell_volume 179.55169
_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 0.16662 0.83338 0.00000 1.00000
Ca2 Ca 0.83338 0.16662 0.00000 1.00000
In1 In 0.42893 0.57107 0.50000 1.00000
In2 In 0.57107 0.42893 0.50000 1.00000
In3 In 0.00000 0.00000 0.00000 1.00000
Au1 Au 0.29179 0.70821 0.50000 1.00000
Au2 Au 0.70821 0.29179 0.50000 1.00000
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