Er2Zr3N4
Alexandria ALEXAlex-ID: agm005690265 · 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
A2B3C4_761_spg12
Er2ZrN3 Zr2N
2023-06-30 20:57:56.148453
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005690265).
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 agm005690265
data_agm005690265
_cell_length_a 3.30763
_cell_length_b 5.75673
_cell_length_c 7.52412
_cell_angle_alpha 74.61792
_cell_angle_beta 77.30270
_cell_angle_gamma 73.30427
_cell_volume 130.70325
_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 0.60276 0.18607 0.60840 1.00000
Er2 Er 0.39724 0.81393 0.39160 1.00000
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Zr2 Zr 0.21053 0.39600 0.18294 1.00000
Zr3 Zr 0.78947 0.60400 0.81706 1.00000
N1 N 0.79828 0.10892 0.29452 1.00000
N2 N 0.20172 0.89108 0.70548 1.00000
N3 N 0.39932 0.29877 0.90259 1.00000
N4 N 0.60068 0.70123 0.09741 1.00000
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