Fe6CoH5
Alexandria ALEXAlex-ID: agm007348014 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_97_spg2
Fe4Co3 FeCo3H4 FeH
2024-05-13 18:21:59.387823
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007348014).
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 agm007348014
data_agm007348014
_cell_length_a 4.52575
_cell_length_b 4.56980
_cell_length_c 4.52309
_cell_angle_alpha 98.67260
_cell_angle_beta 99.84559
_cell_angle_gamma 99.92138
_cell_volume 89.20979
_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
Fe1 Fe 0.27520 0.56958 0.13655 1.00000
Fe2 Fe 0.86127 0.71252 0.43462 1.00000
Fe3 Fe 0.57831 0.14698 0.28331 1.00000
Fe4 Fe 0.42169 0.85302 0.71669 1.00000
Fe5 Fe 0.13873 0.28748 0.56538 1.00000
Fe6 Fe 0.72480 0.43042 0.86345 1.00000
Co1 Co 0.00000 0.00000 0.00000 1.00000
H1 H 0.64661 0.78970 0.07138 1.00000
H2 H 0.21254 0.92831 0.35357 1.00000
H3 H 0.50000 0.50000 0.50000 1.00000
H4 H 0.78746 0.07169 0.64643 1.00000
H5 H 0.35339 0.21030 0.92862 1.00000
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