Ti2H6Os
Alexandria ALEXAlex-ID: agm007295231 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_641_spg14
TiH2 Os H2
2024-03-16 00:28:46.261342
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007295231).
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 agm007295231
data_agm007295231
_cell_length_a 4.51898
_cell_length_b 4.55124
_cell_length_c 7.79600
_cell_angle_alpha 56.69696
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 134.00887
_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 0.49962 0.26418 0.75019 1.00000
Ti2 Ti 0.99962 0.73582 0.74981 1.00000
Ti3 Ti 0.00038 0.26418 0.25019 1.00000
Ti4 Ti 0.50038 0.73582 0.24981 1.00000
H1 H 0.00292 0.72792 0.26583 1.00000
H2 H 0.24637 0.29351 0.99667 1.00000
H3 H 0.21082 0.75999 0.49242 1.00000
H4 H 0.71082 0.24001 0.00758 1.00000
H5 H 0.74637 0.70649 0.50333 1.00000
H6 H 0.50292 0.27208 0.23417 1.00000
H7 H 0.99708 0.27208 0.73417 1.00000
H8 H 0.75363 0.70649 0.00333 1.00000
H9 H 0.78918 0.24001 0.50758 1.00000
H10 H 0.28918 0.75999 0.99242 1.00000
H11 H 0.25363 0.29351 0.49667 1.00000
H12 H 0.49708 0.72792 0.76583 1.00000
Os1 Os 0.50000 0.00000 0.50000 1.00000
Os2 Os 0.00000 0.00000 0.00000 1.00000
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