Pm5Sm2TmSc
Alexandria ALEXAlex-ID: agm005162153 · 空间群: I4/mcm (#140)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_205_spg140
Pm2Sm3Tm Pm Sc PmTm2
2023-01-19 13:53:53.078561
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005162153).
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 agm005162153
data_agm005162153
_cell_length_a 8.39384
_cell_length_b 8.39384
_cell_length_c 10.34598
_cell_angle_alpha 113.93230
_cell_angle_beta 113.93230
_cell_angle_gamma 90.00000
_cell_volume 597.05825
_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 0.92864 0.42864 0.29054 1.00000
Pm2 Pm 0.63810 0.13810 0.70946 1.00000
Pm3 Pm 0.07136 0.57136 0.70946 1.00000
Pm4 Pm 0.13810 0.07136 0.70946 1.00000
Pm5 Pm 0.57136 0.63810 0.70946 1.00000
Pm6 Pm 0.86190 0.92864 0.29054 1.00000
Pm7 Pm 0.42864 0.36190 0.29054 1.00000
Pm8 Pm 0.36190 0.86190 0.29054 1.00000
Pm9 Pm 0.50000 0.50000 0.00000 1.00000
Pm10 Pm 0.00000 0.00000 0.00000 1.00000
Sm1 Sm 0.12481 0.37519 0.00000 1.00000
Sm2 Sm 0.62481 0.12481 1.00000 1.00000
Sm3 Sm 0.37519 0.87519 0.00000 1.00000
Sm4 Sm 0.87519 0.62481 0.00000 1.00000
Tm1 Tm 0.25000 0.25000 0.50000 1.00000
Tm2 Tm 0.75000 0.75000 0.50000 1.00000
Sc1 Sc 0.25000 0.75000 0.50000 1.00000
Sc2 Sc 0.75000 0.25000 0.50000 1.00000
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