Pa2CrRuN5
Alexandria ALEXAlex-ID: agm005151981 · 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_220_spg36
CrN2 CrN Pa7N12 Ru
2023-01-16 18:05:05.057026
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005151981).
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 agm005151981
data_agm005151981
_cell_length_a 3.24540
_cell_length_b 6.64985
_cell_length_c 10.06796
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.12396
_cell_volume 210.71266
_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
Pa1 Pa 0.84772 0.69545 0.80644 1.00000
Pa2 Pa 0.09947 0.19894 0.67289 1.00000
Pa3 Pa 0.15228 0.30455 0.30644 1.00000
Pa4 Pa 0.90053 0.80106 0.17289 1.00000
Cr1 Cr 0.79428 0.58856 0.51735 1.00000
Cr2 Cr 0.20572 0.41144 0.01735 1.00000
Ru1 Ru 0.53204 0.06408 0.95453 1.00000
Ru2 Ru 0.46796 0.93592 0.45453 1.00000
N1 N 0.36565 0.73131 0.99669 1.00000
N2 N 0.68210 0.36419 0.87754 1.00000
N3 N 0.48546 0.97093 0.76796 1.00000
N4 N 0.27571 0.55141 0.65697 1.00000
N5 N 0.93565 0.87129 0.57360 1.00000
N6 N 0.63435 0.26869 0.49669 1.00000
N7 N 0.31790 0.63581 0.37754 1.00000
N8 N 0.51454 0.02907 0.26796 1.00000
N9 N 0.72429 0.44859 0.15697 1.00000
N10 N 0.06435 0.12871 0.07360 1.00000
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