ErMn3(H4Ru)2
Alexandria ALEXAlex-ID: agm006681007 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D8_5_spg160
Mn2H3Ru Mn4H3 ErH5Ru Ru
2024-02-25 01:14:44
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006681007).
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 agm006681007
data_agm006681007
_cell_length_a 5.51891
_cell_length_b 5.53989
_cell_length_c 5.52411
_cell_angle_alpha 58.31730
_cell_angle_beta 58.63242
_cell_angle_gamma 58.38926
_cell_volume 115.17885
_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
Er1 Er 0.86999 0.86981 0.86996 1.00000
Mn1 Mn 0.01290 0.49719 0.49770 1.00000
Mn2 Mn 0.49712 0.01247 0.49697 1.00000
Mn3 Mn 0.49765 0.49703 0.01276 1.00000
H1 H 0.25509 0.25774 0.25568 1.00000
H2 H 0.71880 0.71760 0.71851 1.00000
H3 H 0.26402 0.25799 0.71820 1.00000
H4 H 0.26024 0.71892 0.25880 1.00000
H5 H 0.71788 0.25917 0.26371 1.00000
H6 H 0.33674 0.72492 0.72245 1.00000
H7 H 0.72418 0.33635 0.72491 1.00000
H8 H 0.72229 0.72546 0.33667 1.00000
Ru1 Ru 0.11553 0.11756 0.11613 1.00000
Ru2 Ru 0.50025 0.50048 0.50026 1.00000
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