Mg3Co3H4
Alexandria ALEXAlex-ID: agm006362802 · 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
A3B3C4_40_spg5
MgCo2 Mg2CoH5 Mg
2024-02-24 11:08:13
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006362802).
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 agm006362802
data_agm006362802
_cell_length_a 5.00959
_cell_length_b 5.00959
_cell_length_c 5.22984
_cell_angle_alpha 61.34163
_cell_angle_beta 61.34163
_cell_angle_gamma 64.03827
_cell_volume 97.31218
_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
Mg1 Mg 0.39524 0.39524 0.33756 1.00000
Mg2 Mg 0.60476 0.60476 0.66244 1.00000
Mg3 Mg 0.00000 0.00000 0.00000 1.00000
Co1 Co 0.00000 0.50000 0.00000 1.00000
Co2 Co 0.00000 0.00000 0.50000 1.00000
Co3 Co 0.50000 0.00000 0.00000 1.00000
H1 H 0.95294 0.38113 0.35978 1.00000
H2 H 0.04706 0.61887 0.64022 1.00000
H3 H 0.38113 0.95294 0.35978 1.00000
H4 H 0.61887 0.04706 0.64022 1.00000
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