Ba2Er3Pb2
Alexandria ALEXAlex-ID: agm009208239 · 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
A2B2C3_534_spg12
Ba2Pb Er5Pb3 Er
2024-03-10 04:23:45.367056
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009208239).
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 agm009208239
data_agm009208239
_cell_length_a 4.91923
_cell_length_b 5.92127
_cell_length_c 10.03709
_cell_angle_alpha 88.12017
_cell_angle_beta 104.17223
_cell_angle_gamma 114.55365
_cell_volume 257.04121
_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 0.78940 0.19115 0.38692 1.00000
Ba2 Ba 0.21060 0.80885 0.61308 1.00000
Er1 Er 0.50000 0.00000 0.00000 1.00000
Er2 Er 0.72173 0.56309 0.88031 1.00000
Er3 Er 0.27827 0.43691 0.11969 1.00000
Pb1 Pb 0.01223 0.81973 0.20457 1.00000
Pb2 Pb 0.98777 0.18027 0.79543 1.00000
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