Ta5(TiV)2
Alexandria ALEXAlex-ID: agm011754321 · 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
A2B2C5_367_spg12
Ta Ti TaV2
2024-10-22 20:39:19.278030
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011754321).
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 agm011754321
data_agm011754321
_cell_length_a 2.80910
_cell_length_b 7.08045
_cell_length_c 7.93400
_cell_angle_alpha 101.38395
_cell_angle_beta 90.20984
_cell_angle_gamma 97.64081
_cell_volume 153.25390
_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
Ta1 Ta 0.09277 0.32028 0.54798 1.00000
Ta2 Ta 0.90723 0.67972 0.45202 1.00000
Ta3 Ta 0.24693 0.67165 0.11616 1.00000
Ta4 Ta 0.75307 0.32835 0.88384 1.00000
Ta5 Ta 0.00000 0.00000 0.00000 1.00000
Ti1 Ti 0.50216 0.67570 0.77226 1.00000
Ti2 Ti 0.49784 0.32430 0.22774 1.00000
V1 V 0.67056 0.99674 0.34010 1.00000
V2 V 0.32944 0.00326 0.65990 1.00000
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