Pu2VMoN5
Alexandria ALEXAlex-ID: agm005163344 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_216_spg36
Pu3MoN6 PuMoN2 VN
2023-01-17 01:35:52.295850
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005163344).
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
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# CIF generated by HEAS from Alexandria entry agm005163344
data_agm005163344
_cell_length_a 3.25198
_cell_length_b 6.64210
_cell_length_c 9.92253
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.17006
_cell_volume 207.80511
_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
Pu1 Pu 0.85318 0.70636 0.80143 1.00000
Pu2 Pu 0.10933 0.21866 0.68703 1.00000
Pu3 Pu 0.14682 0.29364 0.30143 1.00000
Pu4 Pu 0.89067 0.78134 0.18703 1.00000
V1 V 0.52956 0.05913 0.96186 1.00000
V2 V 0.47044 0.94087 0.46186 1.00000
Mo1 Mo 0.79155 0.58310 0.50940 1.00000
Mo2 Mo 0.20845 0.41690 0.00940 1.00000
N1 N 0.37068 0.74135 0.00030 1.00000
N2 N 0.67950 0.35901 0.86922 1.00000
N3 N 0.48916 0.97833 0.78271 1.00000
N4 N 0.28338 0.56677 0.65484 1.00000
N5 N 0.95199 0.90397 0.55718 1.00000
N6 N 0.62932 0.25865 0.50030 1.00000
N7 N 0.32050 0.64099 0.36922 1.00000
N8 N 0.51084 0.02167 0.28271 1.00000
N9 N 0.71662 0.43323 0.15484 1.00000
N10 N 0.04801 0.09603 0.05718 1.00000
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