SmZr(PN3)2
Alexandria ALEXAlex-ID: agm017490354 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_307_spg15
ZrPN3 SmPN3
2025-01-02 19:06:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017490354).
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 agm017490354
data_agm017490354
_cell_length_a 6.84444
_cell_length_b 6.84444
_cell_length_c 5.36722
_cell_angle_alpha 79.74069
_cell_angle_beta 100.25931
_cell_angle_gamma 94.28358
_cell_volume 243.21883
_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
Sm1 Sm 0.17436 0.17436 0.25000 1.00000
Sm2 Sm 0.82564 0.82564 0.75000 1.00000
Zr1 Zr 0.60082 0.60082 0.25000 1.00000
Zr2 Zr 0.39918 0.39918 0.75000 1.00000
P1 P 0.86971 0.30066 0.72892 1.00000
P2 P 0.30066 0.86971 0.77108 1.00000
P3 P 0.13029 0.69934 0.27108 1.00000
P4 P 0.69934 0.13029 0.22892 1.00000
N1 N 0.62550 0.90027 0.31153 1.00000
N2 N 0.90027 0.62550 0.18847 1.00000
N3 N 0.37450 0.09973 0.68847 1.00000
N4 N 0.09973 0.37450 0.81153 1.00000
N5 N 0.86584 0.17038 0.49121 1.00000
N6 N 0.17038 0.86584 0.00879 1.00000
N7 N 0.13416 0.82962 0.50879 1.00000
N8 N 0.82962 0.13416 0.99121 1.00000
N9 N 0.52740 0.29060 0.15233 1.00000
N10 N 0.29060 0.52740 0.34767 1.00000
N11 N 0.47260 0.70940 0.84767 1.00000
N12 N 0.70940 0.47260 0.65233 1.00000
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