ThAl11Cr
Alexandria ALEXAlex-ID: agm005705394 · 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
ABC11_0_spg12
Al12Cr Al45Cr7 ThAl3
2023-06-29 13:52:20.446181
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005705394).
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 agm005705394
data_agm005705394
_cell_length_a 5.26164
_cell_length_b 7.11271
_cell_length_c 6.90769
_cell_angle_alpha 81.98761
_cell_angle_beta 67.61344
_cell_angle_gamma 68.53169
_cell_volume 222.44975
_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 0.00000 0.00000 0.00000 1.00000
Al1 Al 0.28497 0.22553 0.21583 1.00000
Al2 Al 0.71503 0.77447 0.78417 1.00000
Al3 Al 0.49920 0.77447 0.21583 1.00000
Al4 Al 0.50080 0.22553 0.78417 1.00000
Al5 Al 0.37092 0.63722 0.65509 1.00000
Al6 Al 0.62908 0.36278 0.34491 1.00000
Al7 Al 0.97399 0.36278 0.65509 1.00000
Al8 Al 0.02601 0.63722 0.34491 1.00000
Al9 Al 0.00000 0.50000 0.00000 1.00000
Al10 Al 0.50000 0.00000 0.50000 1.00000
Al11 Al 0.00000 0.00000 0.50000 1.00000
Cr1 Cr 0.50000 0.50000 0.00000 1.00000
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