Ti2Cu3Ag
Alexandria ALEXAlex-ID: agm016842055 · 空间群: Fmmm (#69)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_862_spg69
Ti3Cu4 Ag Cu
2025-04-14 14:08:12
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm016842055).
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 agm016842055
data_agm016842055
_cell_length_a 8.76869
_cell_length_b 8.02485
_cell_length_c 5.09742
_cell_angle_alpha 80.50774
_cell_angle_beta 64.50730
_cell_angle_gamma 34.98496
_cell_volume 172.99686
_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 0.25000 0.25000 0.25000 1.00000
Ti2 Ti 0.24645 0.75355 0.75355 1.00000
Ti3 Ti 0.75000 0.75000 0.75000 1.00000
Ti4 Ti 0.75355 0.24645 0.24645 1.00000
Cu1 Cu 0.83741 0.32500 0.67500 1.00000
Cu2 Cu 0.67500 0.16259 0.83741 1.00000
Cu3 Cu 0.16259 0.67500 0.32500 1.00000
Cu4 Cu 0.32500 0.83741 0.16259 1.00000
Cu5 Cu 0.16221 0.16221 0.83779 1.00000
Cu6 Cu 0.83779 0.83779 0.16221 1.00000
Ag1 Ag 0.66654 0.66654 0.33346 1.00000
Ag2 Ag 0.33346 0.33346 0.66654 1.00000
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