Er5Pb2N
Alexandria ALEXAlex-ID: agm006010949 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_16_spg62
Er6N5 Er5Pb3 Er
2023-09-03 13:04:18
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006010949).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006010949
data_agm006010949
_cell_length_a 6.61684
_cell_length_b 8.68830
_cell_length_c 14.11569
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 811.49764
_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 0.75000 0.73021 0.11406 1.00000
Er2 Er 0.25000 0.26979 0.88594 1.00000
Er3 Er 0.25000 0.76979 0.61406 1.00000
Er4 Er 0.75000 0.23021 0.38594 1.00000
Er5 Er 0.50715 0.63517 0.90035 1.00000
Er6 Er 0.49285 0.36483 0.09965 1.00000
Er7 Er 0.49285 0.86483 0.40035 1.00000
Er8 Er 0.00715 0.36483 0.09965 1.00000
Er9 Er 0.50715 0.13517 0.59965 1.00000
Er10 Er 0.99285 0.63517 0.90035 1.00000
Er11 Er 0.99285 0.13517 0.59965 1.00000
Er12 Er 0.00715 0.86483 0.40035 1.00000
Er13 Er 0.50000 0.00000 0.00000 1.00000
Er14 Er 0.50000 0.50000 0.50000 1.00000
Er15 Er 0.00000 0.00000 0.00000 1.00000
Er16 Er 0.00000 0.50000 0.50000 1.00000
Er17 Er 0.75000 0.94017 0.79603 1.00000
Er18 Er 0.25000 0.05983 0.20397 1.00000
Er19 Er 0.25000 0.55983 0.29603 1.00000
Er20 Er 0.75000 0.44017 0.70397 1.00000
Pb1 Pb 0.75000 0.56773 0.30621 1.00000
Pb2 Pb 0.25000 0.43227 0.69379 1.00000
Pb3 Pb 0.25000 0.93227 0.80621 1.00000
Pb4 Pb 0.75000 0.06773 0.19379 1.00000
Pb5 Pb 0.75000 0.78447 0.59499 1.00000
Pb6 Pb 0.25000 0.21553 0.40501 1.00000
Pb7 Pb 0.25000 0.71553 0.09499 1.00000
Pb8 Pb 0.75000 0.28447 0.90501 1.00000
N1 N 0.75000 0.81694 0.95198 1.00000
N2 N 0.25000 0.18306 0.04802 1.00000
N3 N 0.25000 0.68306 0.45198 1.00000
N4 N 0.75000 0.31694 0.54802 1.00000
