Y3Er2ZrN6
Alexandria ALEXAlex-ID: agm027089943 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_28_spg12
Y5ZrN6 Er5ZrN6
2024-12-08 19:27:59
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm027089943).
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 agm027089943
data_agm027089943
_cell_length_a 7.63443
_cell_length_b 7.63443
_cell_length_c 6.85077
_cell_angle_alpha 76.98629
_cell_angle_beta 103.01371
_cell_angle_gamma 154.15912
_cell_volume 169.33312
_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
Y1 Y 0.50000 0.50000 0.00000 1.00000
Y2 Y 0.83381 0.16619 0.66668 1.00000
Y3 Y 0.16619 0.83381 0.33332 1.00000
Er1 Er 0.83388 0.16612 0.16692 1.00000
Er2 Er 0.16612 0.83388 0.83308 1.00000
Zr1 Zr 0.50000 0.50000 0.50000 1.00000
N1 N 0.34004 0.65996 0.41788 1.00000
N2 N 0.66691 0.33309 0.08175 1.00000
N3 N 0.65996 0.34004 0.58212 1.00000
N4 N 0.00040 0.99960 0.73567 1.00000
N5 N 0.99960 0.00040 0.26433 1.00000
N6 N 0.33309 0.66691 0.91825 1.00000
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