Mn2H2Rh5
Alexandria ALEXAlex-ID: agm006368907 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_1684_spg1
Mn3Rh13 MnH4Rh3 MnRh
2024-02-24 00:16:18
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006368907).
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 agm006368907
data_agm006368907
_cell_length_a 4.78037
_cell_length_b 7.19736
_cell_length_c 7.30048
_cell_angle_alpha 61.30602
_cell_angle_beta 78.17705
_cell_angle_gamma 73.07896
_cell_volume 210.15975
_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 0.74037 0.65759 0.99732 1.00000
Mn2 Mn 0.28865 0.34148 0.97327 1.00000
Mn3 Mn 0.25003 0.66088 0.50493 1.00000
Mn4 Mn 0.77695 0.33981 0.46539 1.00000
H1 H 0.88888 0.00138 0.11658 1.00000
H2 H 0.38691 0.99148 0.61923 1.00000
H3 H 0.11348 0.43412 0.73541 1.00000
H4 H 0.90749 0.57166 0.23921 1.00000
Rh1 Rh 0.28927 0.49620 0.23876 1.00000
Rh2 Rh 0.73153 0.50399 0.73597 1.00000
Rh3 Rh 0.27812 0.92833 0.08485 1.00000
Rh4 Rh 0.77876 0.92856 0.58577 1.00000
Rh5 Rh 0.76895 0.07079 0.86962 1.00000
Rh6 Rh 0.26928 0.07247 0.36807 1.00000
Rh7 Rh 0.74294 0.77434 0.31522 1.00000
Rh8 Rh 0.24007 0.76602 0.81795 1.00000
Rh9 Rh 0.27303 0.22644 0.66614 1.00000
Rh10 Rh 0.77530 0.23446 0.16629 1.00000
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