SmPa2Sb3
Alexandria ALEXAlex-ID: agm005759961 · 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
AB2C3_5_spg15
Sm5PaSb6 Pa3Sb Pa3Sb4
2023-08-24 17:50:40.157487
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005759961).
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 agm005759961
data_agm005759961
_cell_length_a 7.61104
_cell_length_b 7.61104
_cell_length_c 7.64962
_cell_angle_alpha 99.53792
_cell_angle_beta 99.53791
_cell_angle_gamma 120.02147
_cell_volume 361.97975
_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
Sm1 Sm 0.99944 0.00056 1.00000 1.00000
Sm2 Sm 0.66723 0.33277 1.00000 1.00000
Pa1 Pa 0.83334 0.16666 0.50000 1.00000
Pa2 Pa 0.33333 0.66666 0.00000 1.00000
Pa3 Pa 0.16435 0.83565 0.50000 1.00000
Pa4 Pa 0.50232 0.49769 0.50000 1.00000
Sb1 Sb 0.57845 0.91179 0.74577 1.00000
Sb2 Sb 0.08821 0.42154 0.25423 1.00000
Sb3 Sb 0.91912 0.58291 0.74799 1.00000
Sb4 Sb 0.24958 0.25245 0.74799 1.00000
Sb5 Sb 0.41709 0.08088 0.25202 1.00000
Sb6 Sb 0.74755 0.75042 0.25201 1.00000
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