Ti2(NbV)5
Alexandria ALEXAlex-ID: agm040984426 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C5_18_spg12
NbV2 Ti TiNb7
2024-10-22 20:40:46.107764
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040984426).
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 agm040984426
data_agm040984426
_cell_length_a 5.28221
_cell_length_b 5.28221
_cell_length_c 9.55380
_cell_angle_alpha 72.54833
_cell_angle_beta 72.54833
_cell_angle_gamma 50.50735
_cell_volume 194.07298
_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 0.84172 0.84172 0.49834 1.00000
Ti2 Ti 0.15828 0.15828 0.50166 1.00000
Nb1 Nb 0.50000 0.50000 0.50000 1.00000
Nb2 Nb 0.41406 0.41406 0.25086 1.00000
Nb3 Nb 0.33189 0.33189 0.99838 1.00000
Nb4 Nb 0.66811 0.66811 0.00162 1.00000
Nb5 Nb 0.58594 0.58594 0.74914 1.00000
V1 V 0.91610 0.91610 0.75961 1.00000
V2 V 0.24940 0.24940 0.75267 1.00000
V3 V 0.75060 0.75060 0.24733 1.00000
V4 V 0.08390 0.08390 0.24039 1.00000
V5 V 0.00000 0.00000 0.00000 1.00000
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