PmV(ZnN2)2
Alexandria ALEXAlex-ID: agm026190909 · 空间群: Pmn2_1 (#31)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_408_spg59
PmV(ZnN2)2
2024-10-16 06:05:59.318535
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm026190909).
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 agm026190909
data_agm026190909
_cell_length_a 5.37779
_cell_length_b 5.69694
_cell_length_c 7.05016
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 215.99559
_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
Pm1 Pm 0.98247 0.16562 0.50000 1.00000
Pm2 Pm 0.48247 0.83438 0.00000 1.00000
V1 V 0.50115 0.80563 0.50000 1.00000
V2 V 0.00115 0.19437 0.00000 1.00000
Zn1 Zn 0.49687 0.33137 0.25362 1.00000
Zn2 Zn 0.49687 0.33137 0.74638 1.00000
Zn3 Zn 0.99687 0.66863 0.75362 1.00000
Zn4 Zn 0.99687 0.66863 0.24638 1.00000
N1 N 0.33925 0.22232 0.00000 1.00000
N2 N 0.83925 0.77768 0.50000 1.00000
N3 N 0.43872 0.12652 0.50000 1.00000
N4 N 0.93872 0.87348 0.00000 1.00000
N5 N 0.37231 0.66590 0.70981 1.00000
N6 N 0.87231 0.33410 0.20981 1.00000
N7 N 0.87231 0.33410 0.79019 1.00000
N8 N 0.37231 0.66590 0.29019 1.00000
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