TiH6IrRh
Alexandria ALEXAlex-ID: agm007017414 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_3_spg74
TiH2 H8Rh3 TiIr3 H2
2024-03-05 19:45:07.358197
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007017414).
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 agm007017414
data_agm007017414
_cell_length_a 6.28327
_cell_length_b 6.28327
_cell_length_c 6.28327
_cell_angle_alpha 127.21401
_cell_angle_beta 127.08648
_cell_angle_gamma 78.00574
_cell_volume 152.71057
_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 0.76716 0.51716 0.25000 1.00000
Ti2 Ti 0.23284 0.48284 0.75000 1.00000
H1 H 0.85542 0.10542 0.75000 1.00000
H2 H 0.41390 0.66390 0.75000 1.00000
H3 H 0.41767 0.13812 0.77999 1.00000
H4 H 0.85813 0.63768 0.72001 1.00000
H5 H 0.41767 0.63768 0.27955 1.00000
H6 H 0.85813 0.13812 0.22045 1.00000
H7 H 0.14458 0.89458 0.25000 1.00000
H8 H 0.58610 0.33610 0.25000 1.00000
H9 H 0.58233 0.86188 0.22001 1.00000
H10 H 0.14187 0.36232 0.27999 1.00000
H11 H 0.58233 0.36232 0.72045 1.00000
H12 H 0.14187 0.86188 0.77955 1.00000
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Ir2 Ir 0.50000 0.00000 0.50000 1.00000
Rh1 Rh 0.50000 0.50000 0.50000 1.00000
Rh2 Rh 0.50000 0.00000 0.00000 1.00000
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