TiH4Ru
Alexandria ALEXAlex-ID: agm095833352 · 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
ABC4_4940_spg2
TiH2 TiH4Ru3 H2
2025-05-27 17:20:33
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm095833352).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm095833352
data_agm095833352
_cell_length_a 5.70285
_cell_length_b 5.54395
_cell_length_c 6.16383
_cell_angle_alpha 87.28501
_cell_angle_beta 109.86231
_cell_angle_gamma 85.93401
_cell_volume 182.29229
_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 0.50622 0.38887 0.26815 1.00000
Ti2 Ti 0.49379 0.61112 0.73184 1.00000
Ti3 Ti 0.00622 0.88888 0.76816 1.00000
Ti4 Ti 0.99378 0.11113 0.23185 1.00000
H1 H 0.18861 0.08323 0.03943 1.00000
H2 H 0.81139 0.91675 0.96061 1.00000
H3 H 0.83404 0.37242 0.93099 1.00000
H4 H 0.16593 0.62756 0.06900 1.00000
H5 H 0.68861 0.58325 0.53939 1.00000
H6 H 0.31139 0.41677 0.46057 1.00000
H7 H 0.33407 0.87244 0.43100 1.00000
H8 H 0.66596 0.12758 0.56901 1.00000
H9 H 0.63879 0.10665 0.18806 1.00000
H10 H 0.36124 0.89334 0.81195 1.00000
H11 H 0.43885 0.29571 0.87317 1.00000
H12 H 0.56115 0.70431 0.12684 1.00000
H13 H 0.13876 0.60666 0.68805 1.00000
H14 H 0.86121 0.39334 0.31195 1.00000
H15 H 0.93884 0.79569 0.37315 1.00000
H16 H 0.06116 0.20428 0.62684 1.00000
Ru1 Ru 0.85722 0.62647 0.10584 1.00000
Ru2 Ru 0.14277 0.37352 0.89413 1.00000
Ru3 Ru 0.35723 0.12648 0.60587 1.00000
Ru4 Ru 0.64279 0.87353 0.39416 1.00000
