Er2Zr2Pb2N
Alexandria ALEXAlex-ID: agm022694582 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D2_132_spg139
Er4Zr2Pb5 Zr6N5 Er5Pb3 Zr2N
2025-05-24 16:53:42
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm022694582).
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 agm022694582
data_agm022694582
_cell_length_a 4.50356
_cell_length_b 4.50356
_cell_length_c 8.60138
_cell_angle_alpha 74.81471
_cell_angle_beta 105.18529
_cell_angle_gamma 89.97774
_cell_volume 162.03752
_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
Er1 Er 0.15668 0.84332 0.81157 1.00000
Er2 Er 0.84332 0.15668 0.18843 1.00000
Zr1 Zr 0.00000 0.50000 0.50000 1.00000
Zr2 Zr 0.50000 0.00000 0.50000 1.00000
Pb1 Pb 0.35652 0.64348 0.21375 1.00000
Pb2 Pb 0.64348 0.35652 0.78625 1.00000
N1 N 0.00000 0.00000 0.50000 1.00000
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