Zr6Fe2Hg
Alexandria ALEXAlex-ID: agm005707443 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_712_spg71
Zr3Fe Zr3Hg ZrFe2
2023-07-07 02:05:36.921845
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005707443).
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 agm005707443
data_agm005707443
_cell_length_a 7.83230
_cell_length_b 7.83230
_cell_length_c 7.83230
_cell_angle_alpha 102.53032
_cell_angle_beta 111.74916
_cell_angle_gamma 114.36196
_cell_volume 365.64732
_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 0.48820 0.30119 0.18701 1.00000
Zr2 Zr 0.51180 0.69881 0.81299 1.00000
Zr3 Zr 0.88582 0.69881 0.18701 1.00000
Zr4 Zr 0.11418 0.30119 0.81299 1.00000
Zr5 Zr 0.20757 0.76637 0.97394 1.00000
Zr6 Zr 0.79243 0.23363 0.02606 1.00000
Zr7 Zr 0.79243 0.76637 0.55881 1.00000
Zr8 Zr 0.20757 0.23363 0.44119 1.00000
Zr9 Zr 0.30800 0.98070 0.67270 1.00000
Zr10 Zr 0.69200 0.01930 0.32730 1.00000
Zr11 Zr 0.69200 0.36470 0.67270 1.00000
Zr12 Zr 0.30800 0.63530 0.32730 1.00000
Fe1 Fe 0.50000 0.36809 0.86809 1.00000
Fe2 Fe 0.50000 0.63191 0.13191 1.00000
Fe3 Fe 0.33535 1.00000 0.33535 1.00000
Fe4 Fe 0.66465 0.00000 0.66465 1.00000
Hg1 Hg 0.00000 0.50000 0.50000 1.00000
Hg2 Hg 0.00000 0.00000 0.00000 1.00000
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