HoTaTiIr2
Alexandria ALEXAlex-ID: agm005017565 · 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
Ho2TiIr3 Ta3Ir Ho(TiIr)2
2022-08-05 03:09:02.795090
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005017565).
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 agm005017565
data_agm005017565
_cell_length_a 4.33784
_cell_length_b 4.33784
_cell_length_c 6.12856
_cell_angle_alpha 110.72629
_cell_angle_beta 110.72629
_cell_angle_gamma 90.00000
_cell_volume 99.83743
_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
Ho1 Ho 0.00000 0.00000 0.00000 1.00000
Ta1 Ta 0.75000 0.25000 0.50000 1.00000
Ti1 Ti 0.25000 0.75000 0.50000 1.00000
Ir1 Ir 0.62130 0.62130 0.24260 1.00000
Ir2 Ir 0.37870 0.37870 0.75740 1.00000
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