Tl12Pd4Cl
Alexandria ALEXAlex-ID: agm099462437 · 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
AB4C12_933_spg1
TlPd Tl TlCl
2025-04-14 18:04:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm099462437).
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 agm099462437
data_agm099462437
_cell_length_a 5.65135
_cell_length_b 10.11447
_cell_length_c 8.14441
_cell_angle_alpha 94.62054
_cell_angle_beta 91.93208
_cell_angle_gamma 102.79563
_cell_volume 451.86385
_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 0.56703 0.31620 0.07048 1.00000
Tl2 Tl 0.45135 0.54669 0.78808 1.00000
Tl3 Tl 0.46452 0.09296 0.62323 1.00000
Tl4 Tl 0.57606 0.77239 0.50606 1.00000
Tl5 Tl 0.28654 0.95285 0.24014 1.00000
Tl6 Tl 0.21706 0.55764 0.18523 1.00000
Tl7 Tl 0.69973 0.95923 0.94466 1.00000
Tl8 Tl 0.90139 0.47351 0.51411 1.00000
Tl9 Tl 0.89180 0.14287 0.32275 1.00000
Tl10 Tl 0.76832 0.70454 0.13172 1.00000
Tl11 Tl 0.00968 0.25530 0.81824 1.00000
Tl12 Tl 0.11247 0.78808 0.79082 1.00000
Pd1 Pd 0.24425 0.06403 0.94207 1.00000
Pd2 Pd 0.93183 0.51522 0.87465 1.00000
Pd3 Pd 0.94807 0.00190 0.61759 1.00000
Pd4 Pd 0.06534 0.75211 0.43635 1.00000
Cl1 Cl 0.36458 0.35446 0.44383 1.00000
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