Pr6CdTc2
Alexandria ALEXAlex-ID: agm005698989 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_730_spg71
Pr PrCd Tc
2023-07-09 18:49:48.870674
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005698989).
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
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# CIF generated by HEAS from Alexandria entry agm005698989
data_agm005698989
_cell_length_a 8.88370
_cell_length_b 8.88370
_cell_length_c 8.88370
_cell_angle_alpha 106.67904
_cell_angle_beta 110.24700
_cell_angle_gamma 111.52592
_cell_volume 538.68215
_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
Pr1 Pr 0.52266 0.71304 0.80962 1.00000
Pr2 Pr 0.47734 0.28696 0.19038 1.00000
Pr3 Pr 0.09658 0.28696 0.80962 1.00000
Pr4 Pr 0.90342 0.71304 0.19038 1.00000
Pr5 Pr 0.78468 0.77507 0.55975 1.00000
Pr6 Pr 0.21532 0.22493 0.44025 1.00000
Pr7 Pr 0.21532 0.77507 0.99040 1.00000
Pr8 Pr 0.78468 0.22493 0.00960 1.00000
Pr9 Pr 0.71066 0.39746 0.68680 1.00000
Pr10 Pr 0.28934 0.60254 0.31320 1.00000
Pr11 Pr 0.28934 0.97614 0.68680 1.00000
Pr12 Pr 0.71066 0.02386 0.31320 1.00000
Cd1 Cd 0.00000 0.50000 0.50000 1.00000
Cd2 Cd 0.00000 0.00000 0.00000 1.00000
Tc1 Tc 0.50000 0.38905 0.88905 1.00000
Tc2 Tc 0.50000 0.61095 0.11095 1.00000
Tc3 Tc 0.61728 0.00000 0.61728 1.00000
Tc4 Tc 0.38272 1.00000 0.38272 1.00000
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