ZrMn2(BiN2)3
Alexandria ALEXAlex-ID: agm048623922 · 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_242_spg12
Zr3N4 MnN Bi BiN
2024-10-15 01:31:39.535093
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm048623922).
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 agm048623922
data_agm048623922
_cell_length_a 5.47831
_cell_length_b 5.47831
_cell_length_c 7.05125
_cell_angle_alpha 76.14996
_cell_angle_beta 76.14996
_cell_angle_gamma 118.78441
_cell_volume 163.69597
_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
Zr1 Zr 0.00000 0.00000 0.50000 1.00000
Mn1 Mn 0.66223 0.33777 0.50000 1.00000
Mn2 Mn 0.33777 0.66223 0.50000 1.00000
Bi1 Bi 0.83028 0.16972 0.00000 1.00000
Bi2 Bi 0.16972 0.83028 0.00000 1.00000
Bi3 Bi 0.50000 0.50000 0.00000 1.00000
N1 N 0.53266 0.88920 0.67452 1.00000
N2 N 0.74373 0.74373 0.33704 1.00000
N3 N 0.46734 0.11080 0.32548 1.00000
N4 N 0.88920 0.53266 0.67452 1.00000
N5 N 0.25627 0.25627 0.66296 1.00000
N6 N 0.11080 0.46734 0.32548 1.00000
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