La2Pm3PaSb6
Alexandria ALEXAlex-ID: agm045343943 · 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
AB2C3D6_1_spg12
Pm5PaSb6 Pa3Sb4 Pa3Sb LaSb
2025-04-01 18:37:35
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045343943).
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 agm045343943
data_agm045343943
_cell_length_a 7.82255
_cell_length_b 7.82255
_cell_length_c 7.78387
_cell_angle_alpha 80.35814
_cell_angle_beta 99.64186
_cell_angle_gamma 60.00286
_cell_volume 388.68050
_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
La1 La 0.33454 0.33454 0.00000 1.00000
La2 La 0.66546 0.66546 0.00000 1.00000
Pm1 Pm 0.17091 0.17091 0.50000 1.00000
Pm2 Pm 0.82909 0.82909 0.50000 1.00000
Pm3 Pm 0.50000 0.50000 0.50000 1.00000
Pa1 Pa 0.00000 0.00000 0.00000 1.00000
Sb1 Sb 0.40460 0.91744 0.24921 1.00000
Sb2 Sb 0.23674 0.76326 0.74874 1.00000
Sb3 Sb 0.59540 0.08256 0.75079 1.00000
Sb4 Sb 0.08256 0.59540 0.24921 1.00000
Sb5 Sb 0.76326 0.23674 0.25126 1.00000
Sb6 Sb 0.91744 0.40460 0.75079 1.00000
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