Ce4TiGa3
Alexandria ALEXAlex-ID: agm017649568 · 空间群: I4/mcm (#140)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4_157_spg140
Ti2Ga Ce2Ga CeGa
2024-12-06 10:30:47
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017649568).
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 agm017649568
data_agm017649568
_cell_length_a 8.66506
_cell_length_b 8.66506
_cell_length_c 5.47277
_cell_angle_alpha 71.62349
_cell_angle_beta 108.37651
_cell_angle_gamma 95.69800
_cell_volume 370.07352
_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
Ce1 Ce 0.13673 0.32715 0.90489 1.00000
Ce2 Ce 0.86327 0.67285 0.09511 1.00000
Ce3 Ce 0.67285 0.86327 0.40489 1.00000
Ce4 Ce 0.32715 0.13673 0.59511 1.00000
Ce5 Ce 0.32718 0.86325 0.23239 1.00000
Ce6 Ce 0.67282 0.13675 0.76761 1.00000
Ce7 Ce 0.86325 0.32718 0.26761 1.00000
Ce8 Ce 0.13675 0.67282 0.73239 1.00000
Ti1 Ti 0.49988 0.49988 0.75000 1.00000
Ti2 Ti 0.50012 0.50012 0.25000 1.00000
Ga1 Ga 0.50003 0.79206 0.85421 1.00000
Ga2 Ga 0.49997 0.20794 0.14579 1.00000
Ga3 Ga 0.20794 0.49997 0.35421 1.00000
Ga4 Ga 0.79206 0.50003 0.64579 1.00000
Ga5 Ga 0.00018 0.00018 0.75000 1.00000
Ga6 Ga 0.99982 0.99982 0.25000 1.00000
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