CrCoH5
Alexandria ALEXAlex-ID: agm007357095 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC5_373_spg15
CoH H2 CrH
2024-03-15 18:49:09.953335
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007357095).
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 agm007357095
data_agm007357095
_cell_length_a 5.27411
_cell_length_b 3.36974
_cell_length_c 4.79207
_cell_angle_alpha 66.86359
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 78.31660
_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
Cr1 Cr 0.92963 0.79260 0.43083 1.00000
Cr2 Cr 0.42963 0.20740 0.56917 1.00000
Co1 Co 0.19117 0.51659 0.98318 1.00000
Co2 Co 0.69117 0.48341 0.01682 1.00000
H1 H 0.13135 0.37966 0.36150 1.00000
H2 H 0.43013 0.21843 0.18795 1.00000
H3 H 0.75291 0.30237 0.40053 1.00000
H4 H 0.21115 0.07197 0.90480 1.00000
H5 H 0.93013 0.78157 0.81205 1.00000
H6 H 0.95779 0.18458 0.05297 1.00000
H7 H 0.71115 0.92803 0.09520 1.00000
H8 H 0.25291 0.69763 0.59947 1.00000
H9 H 0.45779 0.81542 0.94703 1.00000
H10 H 0.63135 0.62034 0.63850 1.00000
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