Pm2Sm6In
Alexandria ALEXAlex-ID: agm005682158 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_2743_spg2
PmSm5In2 Pm5SmIn2 Sm
2023-07-08 07:44:24.490777
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005682158).
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 agm005682158
data_agm005682158
_cell_length_a 8.42949
_cell_length_b 10.13078
_cell_length_c 8.94959
_cell_angle_alpha 53.45629
_cell_angle_beta 87.63903
_cell_angle_gamma 100.98948
_cell_volume 591.04776
_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 0.27038 0.97016 0.55573 1.00000
Pm2 Pm 0.11470 0.33906 0.15109 1.00000
Pm3 Pm 0.72962 0.02985 0.44426 1.00000
Pm4 Pm 0.88530 0.66093 0.84892 1.00000
Sm1 Sm 0.61009 0.54368 0.62691 1.00000
Sm2 Sm 0.81862 0.44164 0.36229 1.00000
Sm3 Sm 0.38991 0.45633 0.37309 1.00000
Sm4 Sm 0.18138 0.55836 0.63771 1.00000
Sm5 Sm 0.00439 0.89143 0.30943 1.00000
Sm6 Sm 0.47211 0.69431 0.87302 1.00000
Sm7 Sm 0.99561 0.10856 0.69058 1.00000
Sm8 Sm 0.52789 0.30569 0.12698 1.00000
Sm9 Sm 0.15897 0.77501 0.05260 1.00000
Sm10 Sm 0.45503 0.90179 0.24280 1.00000
Sm11 Sm 0.84103 0.22498 0.94739 1.00000
Sm12 Sm 0.54497 0.09821 0.75720 1.00000
In1 In 0.26279 0.19713 0.91001 1.00000
In2 In 0.73721 0.80287 0.08999 1.00000
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