ThAl4Fe9C
Alexandria ALEXAlex-ID: agm022692853 · 空间群: I4/mcm (#140)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D9_3_spg140
ThAl4Fe9C
2024-09-13 11:13:22.454898
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm022692853).
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 agm022692853
data_agm022692853
_cell_length_a 8.21348
_cell_length_b 8.21348
_cell_length_c 8.21348
_cell_angle_alpha 119.16942
_cell_angle_beta 119.16942
_cell_angle_gamma 91.44473
_cell_volume 396.58486
_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 0.75000 0.75000 0.00000 1.00000
Th2 Th 0.25000 0.25000 0.00000 1.00000
Al1 Al 0.80311 0.93748 0.50000 1.00000
Al2 Al 0.19689 0.06252 0.50000 1.00000
Al3 Al 0.43748 0.30311 0.50000 1.00000
Al4 Al 0.93748 0.43748 0.13437 1.00000
Al5 Al 0.69689 0.19689 0.13437 1.00000
Al6 Al 0.56252 0.69689 0.50000 1.00000
Al7 Al 0.06252 0.56252 0.86563 1.00000
Al8 Al 0.30311 0.80311 0.86563 1.00000
Fe1 Fe 0.56404 0.28673 0.85076 1.00000
Fe2 Fe 0.43596 0.71327 0.14924 1.00000
Fe3 Fe 0.28673 0.43596 0.72269 1.00000
Fe4 Fe 0.93596 0.78673 0.72269 1.00000
Fe5 Fe 0.71327 0.56404 0.27731 1.00000
Fe6 Fe 0.06404 0.21327 0.27731 1.00000
Fe7 Fe 0.21327 0.93596 0.14924 1.00000
Fe8 Fe 0.78673 0.06404 0.85076 1.00000
Fe9 Fe 0.28475 0.56662 0.50000 1.00000
Fe10 Fe 0.71525 0.43338 0.50000 1.00000
Fe11 Fe 0.06662 0.78475 0.50000 1.00000
Fe12 Fe 0.56662 0.06662 0.28187 1.00000
Fe13 Fe 0.21525 0.71525 0.28187 1.00000
Fe14 Fe 0.93338 0.21525 0.50000 1.00000
Fe15 Fe 0.43338 0.93338 0.71813 1.00000
Fe16 Fe 0.78475 0.28475 0.71813 1.00000
Fe17 Fe 0.50000 0.00000 0.50000 1.00000
Fe18 Fe 0.00000 0.50000 0.50000 1.00000
C1 C 0.50000 0.50000 0.00000 1.00000
C2 C 0.00000 0.00000 0.00000 1.00000
