Ti2H5Os2
Alexandria ALEXAlex-ID: agm007306777 · 空间群: Ima2 (#46)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_531_spg46
TiH2 Os H2
2024-03-26 05:06:50.404671
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007306777).
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 agm007306777
data_agm007306777
_cell_length_a 6.94415
_cell_length_b 6.94415
_cell_length_c 6.94415
_cell_angle_alpha 136.57684
_cell_angle_beta 139.11085
_cell_angle_gamma 61.16595
_cell_volume 149.00200
_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 0.94299 0.50000 0.44299 1.00000
Ti2 Ti 0.44299 0.00000 0.44299 1.00000
Ti3 Ti 0.66776 0.18017 0.34793 1.00000
Ti4 Ti 0.16776 0.81983 0.48759 1.00000
H1 H 0.30419 0.91352 0.99089 1.00000
H2 H 0.07737 0.08648 0.39067 1.00000
H3 H 0.80419 0.81330 0.39067 1.00000
H4 H 0.57737 0.18670 0.99089 1.00000
H5 H 0.95766 0.49250 0.72455 1.00000
H6 H 0.23206 0.50750 0.46517 1.00000
H7 H 0.45766 0.73311 0.46517 1.00000
H8 H 0.73206 0.26689 0.72455 1.00000
H9 H 0.56996 0.81883 0.88878 1.00000
H10 H 0.06996 0.18117 0.75113 1.00000
Os1 Os 0.33393 0.43262 0.01070 1.00000
Os2 Os 0.57808 0.56738 0.90131 1.00000
Os3 Os 0.83393 0.82323 0.90131 1.00000
Os4 Os 0.07808 0.17677 0.01070 1.00000
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