MnIn(H3Os)2
Alexandria ALEXAlex-ID: agm007707597 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_764_spg15
InH6Os Mn4H3 Os In
2024-05-29 08:06:07.138964
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007707597).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm007707597
data_agm007707597
_cell_length_a 5.39664
_cell_length_b 5.39664
_cell_length_c 7.42952
_cell_angle_alpha 70.00408
_cell_angle_beta 70.00408
_cell_angle_gamma 102.03584
_cell_volume 177.62414
_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 0.19053 0.80947 0.75000 1.00000
Mn2 Mn 0.80947 0.19053 0.25000 1.00000
In1 In 0.77893 0.22107 0.75000 1.00000
In2 In 0.22107 0.77893 0.25000 1.00000
H1 H 0.59941 0.01046 0.57165 1.00000
H2 H 0.98954 0.40059 0.92835 1.00000
H3 H 0.40059 0.98954 0.42835 1.00000
H4 H 0.01046 0.59941 0.07165 1.00000
H5 H 0.78666 0.73556 0.86559 1.00000
H6 H 0.26444 0.21334 0.63441 1.00000
H7 H 0.21334 0.26444 0.13441 1.00000
H8 H 0.73556 0.78666 0.36559 1.00000
H9 H 0.43878 0.55097 0.62664 1.00000
H10 H 0.44903 0.56122 0.87336 1.00000
H11 H 0.56122 0.44903 0.37336 1.00000
H12 H 0.55097 0.43878 0.12664 1.00000
Os1 Os 0.77273 0.75015 0.12183 1.00000
Os2 Os 0.24985 0.22727 0.37817 1.00000
Os3 Os 0.22727 0.24985 0.87817 1.00000
Os4 Os 0.75015 0.77273 0.62183 1.00000
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