Ti5V3H
Alexandria ALEXAlex-ID: agm072775151 · 空间群: P2 (#3)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_1594_spg10
Ti V TiH2
2025-05-27 13:10:10
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072775151).
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 agm072775151
data_agm072775151
_cell_length_a 4.59143
_cell_length_b 5.33003
_cell_length_c 5.40605
_cell_angle_alpha 104.00843
_cell_angle_beta 90.00226
_cell_angle_gamma 90.01011
_cell_volume 128.36487
_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 0.51588 0.99998 0.49996 1.00000
Ti2 Ti 0.94776 0.26651 0.27477 1.00000
Ti3 Ti 0.94788 0.73346 0.72523 1.00000
Ti4 Ti 0.03759 0.74553 0.23160 1.00000
Ti5 Ti 0.03744 0.25443 0.76853 1.00000
V1 V 0.51550 0.49999 0.00005 1.00000
V2 V 0.44473 0.50003 0.49985 1.00000
V3 V 0.47258 0.00004 1.00000 1.00000
H1 H 0.08065 0.00003 0.00001 1.00000
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