Ba2PrAg3Bi4
Alexandria ALEXAlex-ID: agm004530786 · 空间群: P-4m2 (#115)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D4_7_spg115
BaAgBi PrAgBi2
2022-06-21 00:38:19.161680
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004530786).
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 agm004530786
data_agm004530786
_cell_length_a 5.08467
_cell_length_b 5.08467
_cell_length_c 12.66624
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 327.47175
_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 0.00000 0.22309 1.00000
Ba2 Ba 0.00000 0.50000 0.77691 1.00000
Pr1 Pr 0.50000 0.50000 0.50000 1.00000
Ag1 Ag 0.00000 0.00000 0.50000 1.00000
Ag2 Ag 0.50000 0.00000 0.87650 1.00000
Ag3 Ag 0.00000 0.50000 0.12350 1.00000
Bi1 Bi 0.50000 0.50000 0.00000 1.00000
Bi2 Bi 0.00000 0.00000 0.00000 1.00000
Bi3 Bi 0.50000 0.00000 0.64850 1.00000
Bi4 Bi 0.00000 0.50000 0.35150 1.00000
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