Pr3Tl3Cd
Alexandria ALEXAlex-ID: agm005934026 · 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
AB3C3_609_spg12
Pr3(TlCd2)2 Pr3Tl5 PrTl
2023-08-04 20:10:12.987993
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005934026).
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 agm005934026
data_agm005934026
_cell_length_a 4.84895
_cell_length_b 6.41776
_cell_length_c 15.00751
_cell_angle_alpha 83.34192
_cell_angle_beta 80.70309
_cell_angle_gamma 67.80400
_cell_volume 425.96491
_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 0.53311 0.31609 0.61769 1.00000
Pr2 Pr 0.46689 0.68391 0.38231 1.00000
Pr3 Pr 0.26650 0.24620 0.22081 1.00000
Pr4 Pr 0.73350 0.75380 0.77919 1.00000
Pr5 Pr 0.40107 0.27678 0.92109 1.00000
Pr6 Pr 0.59893 0.72322 0.07891 1.00000
Tl1 Tl 0.86642 0.72001 0.54715 1.00000
Tl2 Tl 0.13358 0.27999 0.45285 1.00000
Tl3 Tl 0.12328 0.82671 0.92673 1.00000
Tl4 Tl 0.87672 0.17329 0.07327 1.00000
Tl5 Tl 0.98559 0.79799 0.23082 1.00000
Tl6 Tl 0.01441 0.20201 0.76918 1.00000
Cd1 Cd 0.76251 0.08905 0.38593 1.00000
Cd2 Cd 0.23749 0.91095 0.61407 1.00000
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