CePrTc
Alexandria ALEXAlex-ID: agm005651525 · 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
ABC_653_spg166
Ce2Tc CePr2Tc CeTc2
2023-06-18 13:01:44.654591
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005651525).
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 agm005651525
data_agm005651525
_cell_length_a 5.73265
_cell_length_b 5.22185
_cell_length_c 6.88492
_cell_angle_alpha 109.98952
_cell_angle_beta 90.00001
_cell_angle_gamma 123.29226
_cell_volume 157.20992
_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
Ce1 Ce 0.80173 0.60346 0.42402 1.00000
Ce2 Ce 0.19827 0.39654 0.57598 1.00000
Pr1 Pr 0.37129 0.74257 0.13912 1.00000
Pr2 Pr 0.62871 0.25743 0.86088 1.00000
Tc1 Tc 0.95193 0.90386 0.78673 1.00000
Tc2 Tc 0.04807 0.09614 0.21327 1.00000
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