Th7FeI12
Alexandria ALEXAlex-ID: agm005808330 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB7C12_30_spg148
Th6FeI15 Th4Fe2I3 ThI2
2023-07-15 19:01:23.988396
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005808330).
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 agm005808330
data_agm005808330
_cell_length_a 10.14996
_cell_length_b 10.14996
_cell_length_c 10.14996
_cell_angle_alpha 110.45354
_cell_angle_beta 110.45354
_cell_angle_gamma 110.45353
_cell_volume 774.29655
_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
Th1 Th 0.93732 0.68382 0.87041 1.00000
Th2 Th 0.31618 0.12959 0.06268 1.00000
Th3 Th 0.12959 0.06268 0.31618 1.00000
Th4 Th 0.50000 0.50000 0.50000 1.00000
Th5 Th 0.87041 0.93732 0.68382 1.00000
Th6 Th 0.68382 0.87041 0.93732 1.00000
Th7 Th 0.06268 0.31618 0.12959 1.00000
Fe1 Fe 0.00000 1.00000 1.00000 1.00000
I1 I 0.92709 0.30468 0.78233 1.00000
I2 I 0.69532 0.21767 0.07291 1.00000
I3 I 0.49553 0.15547 0.40558 1.00000
I4 I 0.84453 0.59442 0.50447 1.00000
I5 I 0.21767 0.07291 0.69532 1.00000
I6 I 0.59442 0.50447 0.84453 1.00000
I7 I 0.40558 0.49553 0.15547 1.00000
I8 I 0.78233 0.92709 0.30468 1.00000
I9 I 0.15547 0.40558 0.49553 1.00000
I10 I 0.50447 0.84453 0.59442 1.00000
I11 I 0.30468 0.78233 0.92709 1.00000
I12 I 0.07291 0.69532 0.21767 1.00000
获取直接链接