K2Pm(CoH4)3
Alexandria ALEXAlex-ID: agm006622331 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D12_98_spg166
Pm(CoH3)2 PmCoH6 K3Co2H9
2024-02-26 10:35:11
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006622331).
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 agm006622331
data_agm006622331
_cell_length_a 6.13652
_cell_length_b 6.13652
_cell_length_c 6.13652
_cell_angle_alpha 62.04049
_cell_angle_beta 62.04049
_cell_angle_gamma 62.04049
_cell_volume 170.85562
_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
K1 K 0.39420 0.39420 0.39420 1.00000
K2 K 0.60580 0.60580 0.60580 1.00000
Pm1 Pm 0.00000 0.00000 0.00000 1.00000
Co1 Co 0.50000 0.00000 0.00000 1.00000
Co2 Co 0.00000 0.00000 0.50000 1.00000
Co3 Co 0.00000 0.50000 0.00000 1.00000
H1 H 0.72205 0.09977 0.72205 1.00000
H2 H 0.12532 0.55874 0.12532 1.00000
H3 H 0.55874 0.12532 0.12532 1.00000
H4 H 0.09977 0.72205 0.72205 1.00000
H5 H 0.12532 0.12532 0.55874 1.00000
H6 H 0.72205 0.72205 0.09977 1.00000
H7 H 0.27795 0.90023 0.27795 1.00000
H8 H 0.87468 0.44126 0.87468 1.00000
H9 H 0.44126 0.87468 0.87468 1.00000
H10 H 0.90023 0.27795 0.27795 1.00000
H11 H 0.87468 0.87468 0.44126 1.00000
H12 H 0.27795 0.27795 0.90023 1.00000
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