SrMn(FeH4)2
Alexandria ALEXAlex-ID: agm007455340 · 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
ABC2D8_292_spg12
MnH2 Sr2FeH6 H2 FeH
2024-03-26 09:04:13.648830
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007455340).
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 agm007455340
data_agm007455340
_cell_length_a 4.36019
_cell_length_b 4.41394
_cell_length_c 6.36487
_cell_angle_alpha 90.59835
_cell_angle_beta 108.81031
_cell_angle_gamma 119.68068
_cell_volume 98.56181
_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
Sr1 Sr 0.51710 0.44375 0.39171 1.00000
Mn1 Mn 0.12791 0.27887 0.82417 1.00000
Fe1 Fe 0.44764 0.94207 0.79529 1.00000
Fe2 Fe 0.88866 0.71496 0.98556 1.00000
H1 H 0.08529 0.71775 0.24673 1.00000
H2 H 0.75508 0.36716 0.80528 1.00000
H3 H 0.15385 0.02789 0.61572 1.00000
H4 H 0.31874 0.02907 0.00629 1.00000
H5 H 0.17175 0.54609 0.62689 1.00000
H6 H 0.90361 0.08657 0.02764 1.00000
H7 H 0.65933 0.98994 0.61821 1.00000
H8 H 0.51893 0.64650 0.03076 1.00000
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