Tl2SnPd4
Alexandria ALEXAlex-ID: agm003458570 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_1625_spg1
SnPd3 Tl TlPd
2022-02-18 20:31:01.526167
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003458570).
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 agm003458570
data_agm003458570
_cell_length_a 7.54888
_cell_length_b 5.67716
_cell_length_c 7.69911
_cell_angle_alpha 104.63635
_cell_angle_beta 118.28277
_cell_angle_gamma 98.15449
_cell_volume 267.56024
_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
Tl1 Tl 0.62267 0.40220 0.64913 1.00000
Tl2 Tl 0.76378 0.98292 0.36310 1.00000
Tl3 Tl 0.54314 0.30695 0.04697 1.00000
Tl4 Tl 0.14491 0.56232 0.87510 1.00000
Sn1 Sn 0.25233 0.81514 0.53012 1.00000
Sn2 Sn 0.96024 0.08136 0.06449 1.00000
Pd1 Pd 0.17250 0.28936 0.51062 1.00000
Pd2 Pd 0.32950 0.47925 0.26407 1.00000
Pd3 Pd 0.86396 0.55410 0.46918 1.00000
Pd4 Pd 0.66973 0.90893 0.64904 1.00000
Pd5 Pd 0.33677 0.98092 0.25466 1.00000
Pd6 Pd 0.12726 0.03717 0.79971 1.00000
Pd7 Pd 0.54311 0.76897 0.91393 1.00000
Pd8 Pd 0.92010 0.58040 0.10988 1.00000
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