Th4Co2Pd
Alexandria ALEXAlex-ID: agm005995014 · 空间群: Cc (#9)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_905_spg9
Th7Co3 ThCo ThPd
2023-09-11 23:34:23
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005995014).
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 agm005995014
data_agm005995014
_cell_length_a 7.07359
_cell_length_b 7.04242
_cell_length_c 8.18337
_cell_angle_alpha 107.83415
_cell_angle_beta 107.98209
_cell_angle_gamma 106.67611
_cell_volume 334.74589
_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
Co1 Co 0.23527 0.60502 0.07910 1.00000
Co2 Co 0.56297 0.11320 0.94092 1.00000
Co3 Co 0.90615 0.77591 0.42088 1.00000
Co4 Co 0.37203 0.42229 0.55910 1.00000
Pd1 Pd 0.72539 0.30776 0.51517 1.00000
Pd2 Pd 0.96029 0.04258 0.98483 1.00000
Th1 Th 0.16029 0.76863 0.79004 1.00000
Th2 Th 0.72421 0.45428 0.88025 1.00000
Th3 Th 0.03298 0.43656 0.29642 1.00000
Th4 Th 0.59397 0.82403 0.61978 1.00000
Th5 Th 0.21854 0.97421 0.31741 1.00000
Th6 Th 0.65114 0.90683 0.18260 1.00000
Th7 Th 0.12022 0.22858 0.70994 1.00000
Th8 Th 0.48653 0.39011 0.20355 1.00000
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