CoSn(H3Au)2
Alexandria ALEXAlex-ID: agm007757940 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_1706_spg15
CoH SnAu Au H6Au
2024-02-10 16:13:43
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007757940).
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 agm007757940
data_agm007757940
_cell_length_a 7.11556
_cell_length_b 7.11556
_cell_length_c 4.44389
_cell_angle_alpha 89.99400
_cell_angle_beta 89.99400
_cell_angle_gamma 78.11320
_cell_volume 220.17456
_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
Co1 Co 0.41808 0.58192 0.25000 1.00000
Co2 Co 0.58192 0.41808 0.75000 1.00000
Sn1 Sn 0.74507 0.25493 0.25000 1.00000
Sn2 Sn 0.25493 0.74507 0.75000 1.00000
H1 H 0.38706 0.80573 0.24903 1.00000
H2 H 0.19427 0.61294 0.25097 1.00000
H3 H 0.61294 0.19427 0.75097 1.00000
H4 H 0.80573 0.38706 0.74903 1.00000
H5 H 0.18979 0.18968 0.49977 1.00000
H6 H 0.81032 0.81021 0.00023 1.00000
H7 H 0.81021 0.81032 0.50023 1.00000
H8 H 0.18968 0.18979 0.99977 1.00000
H9 H 0.41293 0.41234 0.49960 1.00000
H10 H 0.58766 0.58707 0.00040 1.00000
H11 H 0.58707 0.58766 0.50040 1.00000
H12 H 0.41234 0.41293 0.99960 1.00000
Au1 Au 0.09162 0.37919 0.24983 1.00000
Au2 Au 0.62081 0.90838 0.25017 1.00000
Au3 Au 0.90838 0.62081 0.75017 1.00000
Au4 Au 0.37919 0.09162 0.74983 1.00000
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