MnCo3H2
Alexandria ALEXAlex-ID: agm005877688 · 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
AB2C3_1453_spg12
MnCo3H4 Mn4H3 Co
2023-07-09 22:08:09.150316
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005877688).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005877688
data_agm005877688
_cell_length_a 2.60577
_cell_length_b 4.94258
_cell_length_c 7.96195
_cell_angle_alpha 83.63611
_cell_angle_beta 80.58183
_cell_angle_gamma 74.71597
_cell_volume 97.33597
_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 0.88704 0.50538 0.72054 1.00000
Mn2 Mn 0.11296 0.49462 0.27946 1.00000
Co1 Co 0.11707 0.98866 0.77720 1.00000
Co2 Co 0.88293 0.01134 0.22280 1.00000
Co3 Co 0.38241 0.25851 0.97667 1.00000
Co4 Co 0.61759 0.74149 0.02333 1.00000
Co5 Co 0.62660 0.22529 0.52150 1.00000
Co6 Co 0.37340 0.77471 0.47850 1.00000
H1 H 0.25489 0.61542 0.87481 1.00000
H2 H 0.74511 0.38458 0.12519 1.00000
H3 H 0.75039 0.87532 0.62390 1.00000
H4 H 0.24961 0.12468 0.37610 1.00000
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