Fe2SnH8Pt
Alexandria ALEXAlex-ID: agm007200650 · 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
ABC2D8_1061_spg2
FeH H2 SnPt
2024-01-28 13:23:37.048847
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007200650).
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 agm007200650
data_agm007200650
_cell_length_a 4.87453
_cell_length_b 5.18726
_cell_length_c 4.78161
_cell_angle_alpha 80.49705
_cell_angle_beta 61.20919
_cell_angle_gamma 72.43225
_cell_volume 100.98926
_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 0.33795 0.00493 0.32954 1.00000
Fe2 Fe 0.66205 0.99507 0.67046 1.00000
Sn1 Sn 0.50000 0.50000 0.50000 1.00000
H1 H 0.24150 0.32173 0.30876 1.00000
H2 H 0.97562 0.14995 0.34809 1.00000
H3 H 0.75850 0.67827 0.69124 1.00000
H4 H 0.28449 0.14104 0.66376 1.00000
H5 H 0.71551 0.85896 0.33624 1.00000
H6 H 0.59343 0.16221 0.98540 1.00000
H7 H 0.40657 0.83779 0.01460 1.00000
H8 H 0.02438 0.85005 0.65191 1.00000
Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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