MnNbH6Rh
Alexandria ALEXAlex-ID: agm007019131 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_295_spg74
MnH2 NbHRh3 NbH2 H2
2024-01-28 02:52:19.617888
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007019131).
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 agm007019131
data_agm007019131
_cell_length_a 6.32203
_cell_length_b 6.32203
_cell_length_c 6.32203
_cell_angle_alpha 126.60910
_cell_angle_beta 127.62111
_cell_angle_gamma 78.06573
_cell_volume 155.66486
_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
Mn1 Mn 0.00000 0.50000 0.50000 1.00000
Mn2 Mn 0.50000 0.50000 0.00000 1.00000
Nb1 Nb 0.99860 0.74860 0.25000 1.00000
Nb2 Nb 0.00140 0.25140 0.75000 1.00000
H1 H 0.60084 0.85084 0.75000 1.00000
H2 H 0.17817 0.42817 0.75000 1.00000
H3 H 0.66575 0.86845 0.24087 1.00000
H4 H 0.12757 0.42488 0.25913 1.00000
H5 H 0.12757 0.86845 0.70270 1.00000
H6 H 0.66575 0.42488 0.79730 1.00000
H7 H 0.39916 0.14916 0.25000 1.00000
H8 H 0.82183 0.57183 0.25000 1.00000
H9 H 0.33425 0.13156 0.75913 1.00000
H10 H 0.87243 0.57512 0.74087 1.00000
H11 H 0.87243 0.13156 0.29730 1.00000
H12 H 0.33425 0.57512 0.20270 1.00000
Rh1 Rh 0.50000 0.50000 0.50000 1.00000
Rh2 Rh 0.50000 0.00000 0.00000 1.00000
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