Mg2GeB2Ru5
Alexandria ALEXAlex-ID: agm005129596 · 空间群: P4/mbm (#127)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D5_6_spg127
Mg2B4Ru5 MgGeRu Ru
2022-07-14 13:31:44.890933
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005129596).
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 agm005129596
data_agm005129596
_cell_length_a 2.93890
_cell_length_b 9.41534
_cell_length_c 9.41534
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 260.52898
_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
Mg1 Mg 0.00000 0.67563 0.17563 1.00000
Mg2 Mg 0.00000 0.32437 0.82437 1.00000
Mg3 Mg 0.00000 0.17563 0.32437 1.00000
Mg4 Mg 0.00000 0.82437 0.67563 1.00000
Ge1 Ge 0.00000 0.00000 0.00000 1.00000
Ge2 Ge 0.00000 0.50000 0.50000 1.00000
B1 B 0.00000 0.12487 0.62487 1.00000
B2 B 0.00000 0.87513 0.37513 1.00000
B3 B 0.00000 0.62487 0.87513 1.00000
B4 B 0.00000 0.37513 0.12487 1.00000
Ru1 Ru 0.50000 0.21329 0.06940 1.00000
Ru2 Ru 0.50000 0.78671 0.93060 1.00000
Ru3 Ru 0.50000 0.06940 0.78671 1.00000
Ru4 Ru 0.50000 0.71329 0.43060 1.00000
Ru5 Ru 0.50000 0.93060 0.21329 1.00000
Ru6 Ru 0.50000 0.28671 0.56940 1.00000
Ru7 Ru 0.50000 0.56940 0.71329 1.00000
Ru8 Ru 0.50000 0.43060 0.28671 1.00000
Ru9 Ru 0.50000 0.50000 0.00000 1.00000
Ru10 Ru 0.50000 0.00000 0.50000 1.00000
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