Zr3Fe7H2
Alexandria ALEXAlex-ID: agm101465699 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C7_3_spg166
ZrFe2 Fe ZrH2
2025-05-16 09:42:26
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101465699).
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 agm101465699
data_agm101465699
_cell_length_a 4.94669
_cell_length_b 4.94669
_cell_length_c 7.46567
_cell_angle_alpha 70.92536
_cell_angle_beta 109.07464
_cell_angle_gamma 119.95968
_cell_volume 146.56581
_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
Zr1 Zr 0.00000 0.00000 0.50000 1.00000
Zr2 Zr 0.85519 0.14481 0.06624 1.00000
Zr3 Zr 0.14481 0.85519 0.93376 1.00000
Fe1 Fe 0.50000 0.50000 0.00000 1.00000
Fe2 Fe 0.43320 0.07164 0.29707 1.00000
Fe3 Fe 0.92836 0.56680 0.29707 1.00000
Fe4 Fe 0.43212 0.56788 0.29715 1.00000
Fe5 Fe 0.56680 0.92836 0.70293 1.00000
Fe6 Fe 0.56788 0.43212 0.70285 1.00000
Fe7 Fe 0.07164 0.43320 0.70293 1.00000
H1 H 0.67973 0.32027 0.52335 1.00000
H2 H 0.32027 0.67973 0.47665 1.00000
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