Ca3Ag2N
Alexandria ALEXAlex-ID: agm003418643 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_985_spg65
Ca2AgN CaAg
2022-02-13 19:29:07.653603
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003418643).
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 agm003418643
data_agm003418643
_cell_length_a 4.96076
_cell_length_b 7.18574
_cell_length_c 7.94127
_cell_angle_alpha 90.02639
_cell_angle_beta 108.20031
_cell_angle_gamma 90.00000
_cell_volume 268.91787
_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
Ca1 Ca 0.50008 0.25000 0.00000 1.00000
Ca2 Ca 0.49992 0.75000 0.00000 1.00000
Ca3 Ca 0.11296 0.00012 0.22589 1.00000
Ca4 Ca 0.88707 0.49988 0.77411 1.00000
Ca5 Ca 0.11293 0.50012 0.22589 1.00000
Ca6 Ca 0.88704 0.99988 0.77411 1.00000
Ag1 Ag 0.70462 0.74967 0.40924 1.00000
Ag2 Ag 0.70462 0.24967 0.40924 1.00000
Ag3 Ag 0.29538 0.75033 0.59076 1.00000
Ag4 Ag 0.29538 0.25033 0.59076 1.00000
N1 N 0.99998 0.75000 0.00000 1.00000
N2 N 0.00002 0.25000 0.00000 1.00000
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