ThZrAl8Co3
Alexandria ALEXAlex-ID: agm010648045 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D8_52_spg44
ThAl5Co2 Zr2(Al3Co)3 Th5Al11Co6 ThAl2
2024-06-24 11:54:15.532259
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010648045).
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 agm010648045
data_agm010648045
_cell_length_a 6.85133
_cell_length_b 6.85133
_cell_length_c 8.67101
_cell_angle_alpha 53.27881
_cell_angle_beta 53.27881
_cell_angle_gamma 43.96267
_cell_volume 215.96959
_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 0.01196 0.01196 0.98969 1.00000
Zr1 Zr 0.04608 0.04608 0.40100 1.00000
Al1 Al 0.74546 0.74546 0.74416 1.00000
Al2 Al 0.33675 0.33675 0.16373 1.00000
Al3 Al 0.49226 0.49226 0.28931 1.00000
Al4 Al 0.48848 0.48848 0.66857 1.00000
Al5 Al 0.97513 0.46462 0.51124 1.00000
Al6 Al 0.46462 0.97513 0.51124 1.00000
Al7 Al 0.99554 0.49008 0.00385 1.00000
Al8 Al 0.49008 0.99554 0.00385 1.00000
Co1 Co 0.70469 0.70469 0.28325 1.00000
Co2 Co 0.29444 0.29444 0.68072 1.00000
Co3 Co 0.95288 0.95288 0.74874 1.00000
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