TiCo2H8Ir
Alexandria ALEXAlex-ID: agm007240344 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_189_spg12
TiCoH3 CoH TiIr3 H2
2024-03-26 10:39:17.188877
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007240344).
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 agm007240344
data_agm007240344
_cell_length_a 4.05643
_cell_length_b 4.12748
_cell_length_c 5.37230
_cell_angle_alpha 67.43985
_cell_angle_beta 89.79185
_cell_angle_gamma 88.43076
_cell_volume 83.03107
_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
Ti1 Ti 0.47206 0.14766 0.65594 1.00000
Co1 Co 0.93514 0.64494 0.65459 1.00000
Co2 Co 0.03800 0.30165 0.32916 1.00000
H1 H 0.75418 0.70844 0.92552 1.00000
H2 H 0.75418 0.31135 0.90303 1.00000
H3 H 0.76616 0.98819 0.39494 1.00000
H4 H 0.31147 0.13834 0.17616 1.00000
H5 H 0.31054 0.60685 0.19008 1.00000
H6 H 0.02255 0.04007 0.66464 1.00000
H7 H 0.34215 0.62826 0.65783 1.00000
H8 H 0.76419 0.53005 0.42083 1.00000
Ir1 Ir 0.02938 0.95418 0.02729 1.00000
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