Ca2SmErZn4
Alexandria ALEXAlex-ID: agm034134769 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_43_spg5
CaSmZn2 CaEr3Zn4 CaZn
2025-07-01 16:53:49
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034134769).
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 agm034134769
data_agm034134769
_cell_length_a 8.84967
_cell_length_b 8.84967
_cell_length_c 8.84967
_cell_angle_alpha 33.65775
_cell_angle_beta 33.65775
_cell_angle_gamma 33.65775
_cell_volume 189.66087
_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 0.24913 0.24913 0.24913 1.00000
Ca2 Ca 0.75087 0.75087 0.75087 1.00000
Sm1 Sm 0.00000 0.00000 0.00000 1.00000
Er1 Er 0.50000 0.50000 0.50000 1.00000
Zn1 Zn 0.62405 0.62405 0.62405 1.00000
Zn2 Zn 0.12629 0.12629 0.12629 1.00000
Zn3 Zn 0.87371 0.87371 0.87371 1.00000
Zn4 Zn 0.37595 0.37595 0.37595 1.00000
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