TiH8Ru2S
Alexandria ALEXAlex-ID: agm007173028 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_1093_spg12
Ti(HS)2 H8Ru3 TiH4Ru3 H2
2024-01-28 18:09:56.563179
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007173028).
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 agm007173028
data_agm007173028
_cell_length_a 7.89382
_cell_length_b 5.70957
_cell_length_c 5.58374
_cell_angle_alpha 57.32282
_cell_angle_beta 39.71186
_cell_angle_gamma 39.13207
_cell_volume 100.46588
_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 0.00000 0.00000 0.00000 1.00000
H1 H 0.43824 0.17376 0.06517 1.00000
H2 H 0.73268 0.86256 0.23350 1.00000
H3 H 0.56176 0.82624 0.93483 1.00000
H4 H 0.10996 0.23363 0.50435 1.00000
H5 H 0.89004 0.76637 0.49565 1.00000
H6 H 0.27542 0.76078 0.13346 1.00000
H7 H 0.72458 0.23922 0.86654 1.00000
H8 H 0.26732 0.13744 0.76650 1.00000
Ru1 Ru 0.33966 0.34437 0.33862 1.00000
Ru2 Ru 0.66034 0.65563 0.66138 1.00000
S1 S 0.50000 0.50000 0.50000 1.00000
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