Pa2GaRu4
Alexandria ALEXAlex-ID: agm005991224 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_1729_spg10
PaGaRu2 Pa2GaRu5 PaRu
2023-09-24 19:12:04
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005991224).
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 agm005991224
data_agm005991224
_cell_length_a 4.08139
_cell_length_b 5.57727
_cell_length_c 5.57727
_cell_angle_alpha 96.92044
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 126.03049
_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
Ru1 Ru 0.00000 0.72790 0.72790 1.00000
Ru2 Ru 0.00000 0.27210 0.27210 1.00000
Ru3 Ru 0.50000 0.00000 0.50000 1.00000
Ru4 Ru 0.50000 0.50000 0.00000 1.00000
Pa1 Pa 0.00000 0.79146 0.20854 1.00000
Pa2 Pa 0.00000 0.20854 0.79146 1.00000
Ga1 Ga 0.50000 0.50000 0.50000 1.00000
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