CaTiAlIr2
Alexandria ALEXAlex-ID: agm005017607 · 空间群: I-4m2 (#119)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2_3_spg107
TiAlIr Ca5Ir TiAlIr2
2022-07-03 20:57:47.443189
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005017607).
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 agm005017607
data_agm005017607
_cell_length_a 4.11968
_cell_length_b 4.11968
_cell_length_c 6.29838
_cell_angle_alpha 109.08940
_cell_angle_beta 109.08940
_cell_angle_gamma 90.00000
_cell_volume 94.77436
_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
Ti1 Ti 0.25000 0.75000 0.50000 1.00000
Al1 Al 0.75000 0.25000 0.50000 1.00000
Ir1 Ir 0.61607 0.61607 0.23214 1.00000
Ir2 Ir 0.38393 0.38393 0.76786 1.00000
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