Pm2Sm2Tm
Alexandria ALEXAlex-ID: agm005816640 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_237_spg1
Pm2Sm3Tm Pm PmTm2
2023-08-05 19:19:12.481223
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005816640).
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 agm005816640
data_agm005816640
_cell_length_a 3.62544
_cell_length_b 3.62277
_cell_length_c 15.04126
_cell_angle_alpha 96.93121
_cell_angle_beta 83.07817
_cell_angle_gamma 59.97554
_cell_volume 165.99104
_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 0.23087 0.43663 0.10163 1.00000
Pm2 Pm 0.76913 0.56337 0.89837 1.00000
Sm1 Sm 0.63829 0.02785 0.69557 1.00000
Sm2 Sm 0.36171 0.97215 0.30443 1.00000
Tm1 Tm 0.50000 0.50000 0.50000 1.00000
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