Na5(ReH6)2
Alexandria ALEXAlex-ID: agm005642844 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C12_285_spg12
Na3ReH8 Re NaH
2023-06-23 07:09:23.687899
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005642844).
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 agm005642844
data_agm005642844
_cell_length_a 5.38537
_cell_length_b 6.45183
_cell_length_c 7.61666
_cell_angle_alpha 104.20377
_cell_angle_beta 90.00000
_cell_angle_gamma 114.66753
_cell_volume 231.56207
_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
Na1 Na 0.31336 0.62671 0.63576 1.00000
Na2 Na 0.29522 0.59044 0.17576 1.00000
Na3 Na 0.00000 0.00000 0.50000 1.00000
Na4 Na 0.70478 0.40956 0.82424 1.00000
Na5 Na 0.68664 0.37329 0.36424 1.00000
Re1 Re 0.77588 1.00000 1.00000 1.00000
Re2 Re 0.22412 0.00000 0.00000 1.00000
H1 H 0.99031 0.98063 0.17097 1.00000
H2 H 0.13879 0.70055 0.93018 1.00000
H3 H 0.56176 0.70055 0.93018 1.00000
H4 H 0.09651 0.69018 0.42035 1.00000
H5 H 0.59366 0.69018 0.42035 1.00000
H6 H 0.50475 0.00950 0.84431 1.00000
H7 H 0.49525 0.99050 0.15569 1.00000
H8 H 0.90349 0.30982 0.57965 1.00000
H9 H 0.40634 0.30982 0.57965 1.00000
H10 H 0.86121 0.29945 0.06982 1.00000
H11 H 0.43824 0.29945 0.06982 1.00000
H12 H 0.00969 0.01937 0.82903 1.00000
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