Ti2Nb5H2
Alexandria ALEXAlex-ID: agm007226429 · 空间群: Cc (#9)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_731_spg46
TiNb7 Ti TiH2
2025-04-28 16:25:49
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007226429).
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 agm007226429
data_agm007226429
_cell_length_a 7.23106
_cell_length_b 7.23106
_cell_length_c 8.23129
_cell_angle_alpha 79.01986
_cell_angle_beta 100.98014
_cell_angle_gamma 141.58363
_cell_volume 261.94203
_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 0.05743 0.41537 0.01677 1.00000
Ti2 Ti 0.58463 0.94257 0.51677 1.00000
Ti3 Ti 0.27539 0.20896 0.09115 1.00000
Ti4 Ti 0.79104 0.72461 0.59115 1.00000
Nb1 Nb 0.93807 0.57785 0.29546 1.00000
Nb2 Nb 0.50149 0.00062 0.16517 1.00000
Nb3 Nb 0.42215 0.06193 0.79546 1.00000
Nb4 Nb 0.99938 0.49851 0.66517 1.00000
Nb5 Nb 0.14338 0.34207 0.36780 1.00000
Nb6 Nb 0.86575 0.65146 0.93997 1.00000
Nb7 Nb 0.65793 0.85662 0.86780 1.00000
Nb8 Nb 0.34854 0.13425 0.43997 1.00000
Nb9 Nb 0.21532 0.28553 0.73168 1.00000
Nb10 Nb 0.71447 0.78468 0.23168 1.00000
H1 H 0.24255 0.52981 0.56134 1.00000
H2 H 0.77003 0.49246 0.49528 1.00000
H3 H 0.47019 0.75745 0.06134 1.00000
H4 H 0.50754 0.22997 0.99528 1.00000
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