MgTl2Pd7S2
Alexandria ALEXAlex-ID: agm004592935 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D7_13_spg12
TlPd3 MgS PdS
2022-06-25 14:09:27.955525
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004592935).
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 agm004592935
data_agm004592935
_cell_length_a 3.93434
_cell_length_b 3.93434
_cell_length_c 15.28446
_cell_angle_alpha 82.77066
_cell_angle_beta 82.77066
_cell_angle_gamma 89.99832
_cell_volume 232.81186
_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
Mg1 Mg 0.00000 0.00000 0.00000 1.00000
Tl1 Tl 0.78996 0.78996 0.42329 1.00000
Tl2 Tl 0.21004 0.21004 0.57671 1.00000
Pd1 Pd 0.50000 0.50000 0.00000 1.00000
Pd2 Pd 0.31190 0.31190 0.37889 1.00000
Pd3 Pd 0.68810 0.68810 0.62111 1.00000
Pd4 Pd 0.93358 0.43347 0.13583 1.00000
Pd5 Pd 0.43347 0.93358 0.13583 1.00000
Pd6 Pd 0.56653 0.06642 0.86417 1.00000
Pd7 Pd 0.06642 0.56653 0.86417 1.00000
S1 S 0.60950 0.60950 0.77606 1.00000
S2 S 0.39050 0.39050 0.22394 1.00000
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