Ba2CeNdFe2
Alexandria ALEXAlex-ID: agm012705366 · 空间群: Pmc2_1 (#26)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D2_30_spg26
Ba CeFe Nd Fe
2024-05-29 02:38:54.112529
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012705366).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm012705366
data_agm012705366
_cell_length_a 4.54508
_cell_length_b 6.26512
_cell_length_c 13.28435
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 378.27814
_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 0.91849 0.12701 1.00000
Ba2 Ba 0.00000 0.41007 0.17749 1.00000
Ba3 Ba 0.50000 0.41849 0.87299 1.00000
Ba4 Ba 0.00000 0.91007 0.82251 1.00000
Ce1 Ce 0.00000 0.12044 0.40422 1.00000
Ce2 Ce 0.00000 0.62044 0.59578 1.00000
Nd1 Nd 0.50000 0.12673 0.60189 1.00000
Nd2 Nd 0.50000 0.62673 0.39811 1.00000
Fe1 Fe 0.00000 0.35547 0.69926 1.00000
Fe2 Fe 0.50000 0.11429 0.35178 1.00000
Fe3 Fe 0.00000 0.85547 0.30074 1.00000
Fe4 Fe 0.50000 0.61429 0.64822 1.00000
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