Mn5CrH11
Alexandria ALEXAlex-ID: agm006554223 · 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
AB5C11_4_spg12
MnCrH2 H2 MnH2
2024-06-24 12:10:39.594985
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006554223).
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 agm006554223
data_agm006554223
_cell_length_a 5.12380
_cell_length_b 5.12380
_cell_length_c 4.96491
_cell_angle_alpha 76.98168
_cell_angle_beta 76.98168
_cell_angle_gamma 98.82766
_cell_volume 120.83425
_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 0.37145 0.00090 0.79721 1.00000
Mn2 Mn 0.62855 0.99910 0.20279 1.00000
Mn3 Mn 0.99910 0.62855 0.20279 1.00000
Mn4 Mn 0.00090 0.37145 0.79721 1.00000
Mn5 Mn 0.50000 0.50000 0.50000 1.00000
Cr1 Cr 0.00000 0.00000 0.50000 1.00000
H1 H 0.67568 0.67568 0.14335 1.00000
H2 H 0.32432 0.32432 0.85665 1.00000
H3 H 0.70567 0.12323 0.82396 1.00000
H4 H 0.29433 0.87677 0.17604 1.00000
H5 H 0.87677 0.29433 0.17604 1.00000
H6 H 0.12323 0.70567 0.82396 1.00000
H7 H 0.00000 0.00000 0.00000 1.00000
H8 H 0.60391 0.85549 0.56708 1.00000
H9 H 0.39609 0.14451 0.43292 1.00000
H10 H 0.14451 0.39609 0.43292 1.00000
H11 H 0.85549 0.60391 0.56708 1.00000
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