Ac2Pa(AsN)2
Alexandria ALEXAlex-ID: agm017264964 · 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
AB2C2D2_66_spg71
Pa7N12 AcN2 AcAs AsN
2025-05-20 09:27:00
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017264964).
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 agm017264964
data_agm017264964
_cell_length_a 4.27775
_cell_length_b 6.61272
_cell_length_c 7.25606
_cell_angle_alpha 60.12527
_cell_angle_beta 72.86833
_cell_angle_gamma 71.11757
_cell_volume 166.16304
_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
Ac1 Ac 0.80057 0.66749 0.73145 1.00000
Ac2 Ac 0.19943 0.33251 0.26855 1.00000
Pa1 Pa 0.00000 0.00000 0.00000 1.00000
As1 As 0.46394 0.74139 0.33058 1.00000
As2 As 0.53606 0.25861 0.66942 1.00000
N1 N 0.82006 0.27264 0.08743 1.00000
N2 N 0.17994 0.72736 0.91257 1.00000
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