MnCo4H
Alexandria ALEXAlex-ID: agm005805976 · 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
ABC4_1710_spg15
MnCo3H4 Mn4H3 Co
2023-07-10 03:02:31.017268
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005805976).
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 agm005805976
data_agm005805976
_cell_length_a 6.38585
_cell_length_b 4.50692
_cell_length_c 4.86032
_cell_angle_alpha 62.37762
_cell_angle_beta 82.38481
_cell_angle_gamma 73.39423
_cell_volume 118.76978
_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 0.75000 0.41437 0.17125 1.00000
Mn2 Mn 0.25000 0.58563 0.82875 1.00000
Co1 Co 0.65599 0.45240 0.67365 1.00000
Co2 Co 0.04297 0.24488 0.75631 1.00000
Co3 Co 0.84401 0.87394 0.67366 1.00000
Co4 Co 0.45703 0.99882 0.75631 1.00000
Co5 Co 0.54297 0.00118 0.24369 1.00000
Co6 Co 0.15599 0.12606 0.32634 1.00000
Co7 Co 0.95703 0.75512 0.24369 1.00000
Co8 Co 0.34401 0.54760 0.32635 1.00000
H1 H 0.25000 0.98016 0.03968 1.00000
H2 H 0.75000 0.01984 0.96032 1.00000
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