Ti3Ga4
Alexandria ALEXAlex-ID: agm002190751 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4_51_spg139
Ti2Ga3 TiGa
2018-06-01 08:30:45
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002190751).
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 agm002190751
data_agm002190751
_cell_length_a 5.32603
_cell_length_b 5.32603
_cell_length_c 5.32608
_cell_angle_alpha 105.25546
_cell_angle_beta 105.25546
_cell_angle_gamma 118.27816
_cell_volume 114.21398
_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
Ga1 Ga 0.29918 0.70082 1.00000 1.00000
Ga2 Ga 0.70082 0.29918 0.00000 1.00000
Ga3 Ga 0.70082 0.70082 0.40164 1.00000
Ga4 Ga 0.29918 0.29918 0.59836 1.00000
Ti1 Ti 0.00000 0.00000 0.00000 1.00000
Ti2 Ti 0.25000 0.75000 0.50000 1.00000
Ti3 Ti 0.75000 0.25000 0.50000 1.00000
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