Ba3Ce(PaSb3)2
Alexandria ALEXAlex-ID: agm034876717 · 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_28_spg12
Ba2PaSb3 Pa3Sb4 CeSb Pa3Sb
2025-02-06 12:15:28
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034876717).
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 agm034876717
data_agm034876717
_cell_length_a 10.61449
_cell_length_b 10.61449
_cell_length_c 9.55701
_cell_angle_alpha 74.65539
_cell_angle_beta 105.34461
_cell_angle_gamma 154.79161
_cell_volume 441.42432
_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
Ba1 Ba 0.50000 0.50000 0.50000 1.00000
Ba2 Ba 0.83566 0.16434 0.16656 1.00000
Ba3 Ba 0.16434 0.83566 0.83344 1.00000
Ce1 Ce 0.50000 0.50000 0.00000 1.00000
Pa1 Pa 0.83345 0.16655 0.66780 1.00000
Pa2 Pa 0.16655 0.83345 0.33220 1.00000
Sb1 Sb 0.33846 0.66154 0.88772 1.00000
Sb2 Sb 0.67661 0.32339 0.55831 1.00000
Sb3 Sb 0.66154 0.33846 0.11228 1.00000
Sb4 Sb 0.01258 0.98742 0.23648 1.00000
Sb5 Sb 0.98742 0.01258 0.76352 1.00000
Sb6 Sb 0.32339 0.67661 0.44169 1.00000
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