PmSm5Tm2Th
Alexandria ALEXAlex-ID: agm005166458 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_204_spg36
Sm5(TmTh)2 Pm2Sm3Tm Sm Tm2Th
2023-01-17 20:23:03.095135
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005166458).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005166458
data_agm005166458
_cell_length_a 5.66255
_cell_length_b 10.53181
_cell_length_c 10.51611
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 105.59471
_cell_volume 604.06121
_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
Pm1 Pm 0.58937 0.17874 0.94755 1.00000
Pm2 Pm 0.41063 0.82126 0.44755 1.00000
Sm1 Sm 0.38832 0.77664 0.02738 1.00000
Sm2 Sm 0.72297 0.44594 0.81405 1.00000
Sm3 Sm 0.47714 0.95427 0.74068 1.00000
Sm4 Sm 0.29427 0.58855 0.70508 1.00000
Sm5 Sm 0.98445 0.96890 0.52208 1.00000
Sm6 Sm 0.61168 0.22336 0.52738 1.00000
Sm7 Sm 0.27703 0.55406 0.31405 1.00000
Sm8 Sm 0.52286 0.04573 0.24068 1.00000
Sm9 Sm 0.70573 0.41145 0.20508 1.00000
Sm10 Sm 0.01555 0.03110 0.02208 1.00000
Tm1 Tm 0.88446 0.76892 0.81815 1.00000
Tm2 Tm 0.11265 0.22530 0.73552 1.00000
Tm3 Tm 0.11554 0.23108 0.31815 1.00000
Tm4 Tm 0.88735 0.77470 0.23552 1.00000
Th1 Th 0.80111 0.60222 0.51350 1.00000
Th2 Th 0.19889 0.39778 0.01350 1.00000
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