LaPr6Tm5
Alexandria ALEXAlex-ID: agm006117798 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_50_spg71
La3Pr5 PrTm2 Pr
2023-08-30 05:55:11.537780
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006117798).
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 agm006117798
data_agm006117798
_cell_length_a 5.16206
_cell_length_b 10.13015
_cell_length_c 9.58677
_cell_angle_alpha 121.89697
_cell_angle_beta 105.62968
_cell_angle_gamma 89.98972
_cell_volume 403.63380
_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 0.83346 0.58096 0.66690 1.00000
Pr2 Pr 0.83348 0.08594 0.66690 1.00000
Pr3 Pr 0.49998 0.74567 0.00000 1.00000
Pr4 Pr 0.50002 0.25433 1.00000 1.00000
Pr5 Pr 0.16652 0.91406 0.33310 1.00000
Pr6 Pr 0.16654 0.41904 0.33310 1.00000
Tm1 Tm 0.66845 0.16845 0.33690 1.00000
Tm2 Tm 0.33205 0.33205 0.66411 1.00000
Tm3 Tm 0.00000 0.50000 0.00000 1.00000
Tm4 Tm 0.66795 0.66795 0.33589 1.00000
Tm5 Tm 0.33155 0.83155 0.66310 1.00000
La1 La 0.00000 0.00000 0.00000 1.00000
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