RbBaN3
Alexandria ALEXAlex-ID: agm005276128 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_4472_spg70
BaN2 Rb RbN3
2023-05-08 09:06:48.458178
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005276128).
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 agm005276128
data_agm005276128
_cell_length_a 15.51175
_cell_length_b 15.20547
_cell_length_c 6.70130
_cell_angle_alpha 79.96835
_cell_angle_beta 74.85508
_cell_angle_gamma 25.17658
_cell_volume 641.54326
_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
Rb1 Rb 0.67727 0.67727 0.82273 1.00000
Rb2 Rb 0.42727 0.42727 0.57273 1.00000
Rb3 Rb 0.82273 0.82273 0.67727 1.00000
Rb4 Rb 0.57273 0.57273 0.42727 1.00000
Ba1 Ba 0.17736 0.17736 0.32264 1.00000
Ba2 Ba 0.92736 0.92736 0.07264 1.00000
Ba3 Ba 0.32264 0.32264 0.17736 1.00000
Ba4 Ba 0.07264 0.07264 0.92736 1.00000
N1 N 0.62488 0.09896 0.34058 1.00000
N2 N 0.09896 0.62488 0.93559 1.00000
N3 N 0.21314 0.78686 0.78686 1.00000
N4 N 0.78686 0.21314 0.21314 1.00000
N5 N 0.46314 0.03686 0.03686 1.00000
N6 N 0.03686 0.46314 0.46314 1.00000
N7 N 0.90942 0.31441 0.62512 1.00000
N8 N 0.31441 0.90942 0.15104 1.00000
N9 N 0.34058 0.93559 0.62488 1.00000
N10 N 0.93559 0.34058 0.09896 1.00000
N11 N 0.62512 0.15104 0.90942 1.00000
N12 N 0.15104 0.62512 0.31441 1.00000
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