Pr5Tl2CdIr2
Alexandria ALEXAlex-ID: agm005136755 · 空间群: P4/mbm (#127)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D5_49_spg127
Pr5Tl2Ir Pr11Cd9Ir4 Pr2TlCd Pr2TlIr
2022-07-14 17:23:44.655710
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005136755).
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 agm005136755
data_agm005136755
_cell_length_a 3.86481
_cell_length_b 12.32177
_cell_length_c 12.32177
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 586.77846
_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 0.50000 0.20739 0.07705 1.00000
Pr2 Pr 0.50000 0.79261 0.92295 1.00000
Pr3 Pr 0.50000 0.07705 0.79261 1.00000
Pr4 Pr 0.50000 0.70739 0.42295 1.00000
Pr5 Pr 0.50000 0.92295 0.20739 1.00000
Pr6 Pr 0.50000 0.29261 0.57705 1.00000
Pr7 Pr 0.50000 0.57705 0.70739 1.00000
Pr8 Pr 0.50000 0.42295 0.29261 1.00000
Pr9 Pr 0.50000 0.50000 0.00000 1.00000
Pr10 Pr 0.50000 0.00000 0.50000 1.00000
Tl1 Tl 0.00000 0.67462 0.17462 1.00000
Tl2 Tl 0.00000 0.32538 0.82538 1.00000
Tl3 Tl 0.00000 0.17462 0.32538 1.00000
Tl4 Tl 0.00000 0.82538 0.67462 1.00000
Cd1 Cd 0.00000 0.00000 0.00000 1.00000
Cd2 Cd 0.00000 0.50000 0.50000 1.00000
Ir1 Ir 0.00000 0.13003 0.63003 1.00000
Ir2 Ir 0.00000 0.86997 0.36997 1.00000
Ir3 Ir 0.00000 0.63003 0.86997 1.00000
Ir4 Ir 0.00000 0.36997 0.13003 1.00000
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