Zr20Fe5I24
Alexandria ALEXAlex-ID: agm008604641 · 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
A5B20C24_0_spg2
Zr3Fe Zr6FeI14 ZrFe2
2024-08-08 16:12:54.030446
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008604641).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm008604641
data_agm008604641
_cell_length_a 12.14390
_cell_length_b 13.01438
_cell_length_c 14.01883
_cell_angle_alpha 103.84084
_cell_angle_beta 109.51365
_cell_angle_gamma 112.17424
_cell_volume 1756.38731
_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 0.49837 0.04723 0.69986 1.00000
Zr2 Zr 0.50163 0.95277 0.30014 1.00000
Zr3 Zr 0.71459 0.00304 0.62903 1.00000
Zr4 Zr 0.28541 0.99696 0.37097 1.00000
Zr5 Zr 0.81447 0.18021 0.89552 1.00000
Zr6 Zr 0.18553 0.81979 0.10448 1.00000
Zr7 Zr 0.49875 0.23775 0.59555 1.00000
Zr8 Zr 0.50125 0.76225 0.40445 1.00000
Zr9 Zr 0.70748 0.20232 0.52405 1.00000
Zr10 Zr 0.29252 0.79768 0.47595 1.00000
Zr11 Zr 0.80202 0.45141 0.72812 1.00000
Zr12 Zr 0.19798 0.54859 0.27188 1.00000
Zr13 Zr 0.96970 0.29618 0.76462 1.00000
Zr14 Zr 0.03030 0.70382 0.23538 1.00000
Zr15 Zr 0.64683 0.33607 0.85737 1.00000
Zr16 Zr 0.35317 0.66393 0.14263 1.00000
Zr17 Zr 0.11096 0.58244 0.90767 1.00000
Zr18 Zr 0.88904 0.41756 0.09233 1.00000
Zr19 Zr 0.87891 0.61240 0.97349 1.00000
Zr20 Zr 0.12109 0.38760 0.02651 1.00000
Fe1 Fe 0.50000 0.00000 0.50000 1.00000
Fe2 Fe 0.72366 0.20259 0.71599 1.00000
Fe3 Fe 0.27634 0.79741 0.28401 1.00000
Fe4 Fe 0.89086 0.41709 0.90128 1.00000
Fe5 Fe 0.10914 0.58291 0.09872 1.00000
I1 I 0.27227 0.83122 0.69021 1.00000
I2 I 0.72773 0.16878 0.30979 1.00000
I3 I 0.75632 0.78523 0.56479 1.00000
I4 I 0.24368 0.21477 0.43521 1.00000
I5 I 0.64450 0.90898 0.78885 1.00000
I6 I 0.35550 0.09102 0.21115 1.00000
I7 I 0.34462 0.17694 0.72144 1.00000
I8 I 0.65538 0.82306 0.27856 1.00000
I9 I 0.91956 0.11513 0.55716 1.00000
I10 I 0.08044 0.88487 0.44284 1.00000
I11 I 0.62477 0.38452 0.48794 1.00000
I12 I 0.37523 0.61548 0.51206 1.00000
I13 I 0.02735 0.12944 0.86591 1.00000
I14 I 0.97265 0.87056 0.13409 1.00000
I15 I 0.61575 0.17301 0.97985 1.00000
I16 I 0.38425 0.82699 0.02015 1.00000
I17 I 0.00820 0.26274 0.15307 1.00000
I18 I 0.99180 0.73726 0.84693 1.00000
I19 I 0.29163 0.47319 0.91795 1.00000
I20 I 0.70837 0.52681 0.08205 1.00000
I21 I 0.01102 0.46619 0.65196 1.00000
I22 I 0.98898 0.53381 0.34804 1.00000
I23 I 0.60653 0.52090 0.77409 1.00000
I24 I 0.39347 0.47910 0.22591 1.00000
