Ho(TiH4)3
Alexandria ALEXAlex-ID: agm079374474 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C12_449_spg8
HoH11 HoH3 TiH2
2025-05-27 14:17:16
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079374474).
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 agm079374474
data_agm079374474
_cell_length_a 4.90534
_cell_length_b 4.89177
_cell_length_c 4.50679
_cell_angle_alpha 91.11663
_cell_angle_beta 91.17643
_cell_angle_gamma 79.25071
_cell_volume 106.21068
_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
Ho1 Ho 0.50036 0.43629 0.45269 1.00000
Ti1 Ti 0.99497 0.93306 0.43141 1.00000
Ti2 Ti 0.01108 0.44863 0.96186 1.00000
Ti3 Ti 0.50472 0.94634 0.96211 1.00000
H1 H 0.25219 0.74321 0.72717 1.00000
H2 H 0.03854 0.54624 0.36911 1.00000
H3 H 0.89517 0.83690 0.05744 1.00000
H4 H 0.80953 0.19281 0.72636 1.00000
H5 H 0.64117 0.57625 0.03001 1.00000
H6 H 0.40806 0.34072 0.96049 1.00000
H7 H 0.83120 0.23004 0.19153 1.00000
H8 H 0.28773 0.76349 0.18828 1.00000
H9 H 0.78192 0.71951 0.68754 1.00000
H10 H 0.21344 0.15068 0.19808 1.00000
H11 H 0.22102 0.15809 0.68716 1.00000
H12 H 0.60890 0.97774 0.36877 1.00000
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