Pr12Sm2Tm5
Alexandria ALEXAlex-ID: agm005673146 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C12_218_spg12
Sm2Tm7 PrSm4 Pr
2023-06-26 04:28:17.448257
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005673146).
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 agm005673146
data_agm005673146
_cell_length_a 11.83580
_cell_length_b 8.84557
_cell_length_c 9.53190
_cell_angle_alpha 70.11333
_cell_angle_beta 90.00000
_cell_angle_gamma 131.99179
_cell_volume 659.46753
_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 0.10287 0.20574 0.07496 1.00000
Pr2 Pr 0.04735 0.57643 0.80846 1.00000
Pr3 Pr 0.52907 0.57643 0.80846 1.00000
Pr4 Pr 0.15671 0.79601 0.40461 1.00000
Pr5 Pr 0.63929 0.79601 0.40461 1.00000
Pr6 Pr 0.43487 0.86974 0.77992 1.00000
Pr7 Pr 0.56513 0.13026 0.22008 1.00000
Pr8 Pr 0.84329 0.20399 0.59539 1.00000
Pr9 Pr 0.36071 0.20399 0.59539 1.00000
Pr10 Pr 0.95265 0.42357 0.19154 1.00000
Pr11 Pr 0.47093 0.42357 0.19154 1.00000
Pr12 Pr 0.89713 0.79426 0.92504 1.00000
Sm1 Sm 0.71360 0.00000 0.00000 1.00000
Sm2 Sm 0.28640 0.00000 0.00000 1.00000
Tm1 Tm 0.21943 0.43886 0.63951 1.00000
Tm2 Tm 0.30253 0.60507 0.23608 1.00000
Tm3 Tm 0.00000 0.00000 0.50000 1.00000
Tm4 Tm 0.69747 0.39493 0.76392 1.00000
Tm5 Tm 0.78057 0.56114 0.36049 1.00000
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