Ca3DyPb2S
Alexandria ALEXAlex-ID: agm004760269 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D3_148_spg71
CaPb Dy5Pb3S Ca2Pb CaS
2022-07-01 13:28:05.371165
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004760269).
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 agm004760269
data_agm004760269
_cell_length_a 5.25097
_cell_length_b 5.17206
_cell_length_c 8.98157
_cell_angle_alpha 106.73385
_cell_angle_beta 106.99686
_cell_angle_gamma 90.00000
_cell_volume 222.44636
_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
Ca1 Ca 0.00000 0.50000 0.00000 1.00000
Ca2 Ca 0.17570 0.17570 0.35141 1.00000
Ca3 Ca 0.82430 0.82430 0.64859 1.00000
Dy1 Dy 0.50000 0.00000 0.00000 1.00000
Pb1 Pb 0.62811 0.62811 0.25621 1.00000
Pb2 Pb 0.37189 0.37189 0.74379 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
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