CaInIr
Alexandria ALEXAlex-ID: agm003598331 · 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
ABC_2010_spg71
CaIn2Ir CaIn CaIr2
2022-03-06 08:51:02.601607
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003598331).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm003598331
data_agm003598331
_cell_length_a 4.42286
_cell_length_b 5.34568
_cell_length_c 6.73616
_cell_angle_alpha 102.78319
_cell_angle_beta 109.17959
_cell_angle_gamma 90.04497
_cell_volume 146.22801
_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 0.87131 0.66995 0.74280 1.00000
Ca2 Ca 0.12869 0.33005 0.25720 1.00000
In1 In 0.57721 0.79226 0.15457 1.00000
In2 In 0.42279 0.20774 0.84543 1.00000
Ir1 Ir 0.21330 0.89559 0.42668 1.00000
Ir2 Ir 0.78670 0.10441 0.57332 1.00000
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