Pr6Bi3Te2Pb
Alexandria ALEXAlex-ID: agm004615201 · 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
AB2C3D6_28_spg12
Pr6Bi5Te Pr2TePb Pr4BiTe2Pb
2022-06-30 06:47:13.273312
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004615201).
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 agm004615201
data_agm004615201
_cell_length_a 4.61003
_cell_length_b 9.21573
_cell_length_c 10.28698
_cell_angle_alpha 102.83402
_cell_angle_beta 102.94827
_cell_angle_gamma 90.00000
_cell_volume 414.71719
_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 0.33514 0.91941 0.67028 1.00000
Pr2 Pr 0.66562 0.58506 0.33125 1.00000
Pr3 Pr 0.66486 0.08059 0.32972 1.00000
Pr4 Pr 0.99994 0.24656 0.99987 1.00000
Pr5 Pr 0.00006 0.75344 0.00013 1.00000
Pr6 Pr 0.33438 0.41494 0.66875 1.00000
Bi1 Bi 0.50000 0.50000 0.00000 1.00000
Bi2 Bi 0.83211 0.16713 0.66421 1.00000
Bi3 Bi 0.16789 0.83287 0.33579 1.00000
Te1 Te 0.83272 0.66534 0.66545 1.00000
Te2 Te 0.16728 0.33466 0.33455 1.00000
Pb1 Pb 0.50000 0.00000 0.00000 1.00000
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