Ce4Nd3ErP8
Alexandria ALEXAlex-ID: agm044758987 · 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
AB3C4D8_20_spg12
CeNdP2 CeEr5P6 CeP
2024-12-30 18:02:09
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044758987).
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 agm044758987
data_agm044758987
_cell_length_a 8.20250
_cell_length_b 8.20250
_cell_length_c 8.20250
_cell_angle_alpha 60.02446
_cell_angle_beta 60.02446
_cell_angle_gamma 60.02446
_cell_volume 390.44851
_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
Ce1 Ce 0.50000 0.50000 0.50000 1.00000
Ce2 Ce 0.00000 0.00000 0.50000 1.00000
Ce3 Ce 0.50000 0.00000 0.00000 1.00000
Ce4 Ce 0.00000 0.50000 0.00000 1.00000
Nd1 Nd 0.00000 0.50000 0.50000 1.00000
Nd2 Nd 0.50000 0.00000 0.50000 1.00000
Nd3 Nd 0.50000 0.50000 0.00000 1.00000
Er1 Er 0.00000 0.00000 0.00000 1.00000
P1 P 0.75200 0.24269 0.75200 1.00000
P2 P 0.24269 0.75200 0.75200 1.00000
P3 P 0.75271 0.75271 0.75271 1.00000
P4 P 0.75200 0.75200 0.24269 1.00000
P5 P 0.24800 0.24800 0.75731 1.00000
P6 P 0.24729 0.24729 0.24729 1.00000
P7 P 0.75731 0.24800 0.24800 1.00000
P8 P 0.24800 0.75731 0.24800 1.00000
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