Fe3H9Pt4
Alexandria ALEXAlex-ID: agm006369293 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C9_84_spg1
H10Pt Fe11Pt13 FeH
2024-02-25 06:16:15
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006369293).
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 agm006369293
data_agm006369293
_cell_length_a 4.47554
_cell_length_b 4.94448
_cell_length_c 7.46646
_cell_angle_alpha 111.47913
_cell_angle_beta 85.09949
_cell_angle_gamma 115.77026
_cell_volume 137.92312
_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 0.89538 0.97044 0.92924 1.00000
Fe2 Fe 0.00784 0.96771 0.60391 1.00000
Fe3 Fe 0.84036 0.48433 0.26139 1.00000
H1 H 0.90636 0.37093 0.01392 1.00000
H2 H 0.31362 0.98896 0.90535 1.00000
H3 H 0.45983 0.60578 0.89670 1.00000
H4 H 0.71994 0.15941 0.58922 1.00000
H5 H 0.92517 0.57700 0.50486 1.00000
H6 H 0.32907 0.30415 0.54309 1.00000
H7 H 0.44593 0.44030 0.18043 1.00000
H8 H 0.74606 0.05142 0.20162 1.00000
H9 H 0.18665 0.78854 0.19242 1.00000
Pt1 Pt 0.26990 0.63385 0.71045 1.00000
Pt2 Pt 0.17131 0.16759 0.28729 1.00000
Pt3 Pt 0.62652 0.31489 0.83464 1.00000
Pt4 Pt 0.50367 0.84848 0.36688 1.00000
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