Ca19In8N7
Alexandria ALEXAlex-ID: agm003242592 · 空间群: Fm-3m (#225)
基础信息
组成
能量与稳定性
电子结构
其他信息
A7B8C19_0_spg225
Ca19In8N7
2021-12-26 15:34:25.080882
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003242592).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm003242592
data_agm003242592
_cell_length_a 10.44568
_cell_length_b 10.44568
_cell_length_c 10.44568
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 805.92701
_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 0.17303 0.50000 0.82697 1.00000
Ca2 Ca 0.50000 0.82697 0.17303 1.00000
Ca3 Ca 0.82697 0.17303 0.50000 1.00000
Ca4 Ca 0.16639 0.83361 0.16639 1.00000
Ca5 Ca 0.82697 0.50000 0.17303 1.00000
Ca6 Ca 0.17303 0.82697 0.50000 1.00000
Ca7 Ca 0.16639 0.16639 0.83361 1.00000
Ca8 Ca 0.17303 0.50000 0.50000 1.00000
Ca9 Ca 0.83361 0.83361 0.16639 1.00000
Ca10 Ca 0.83361 0.16639 0.83361 1.00000
Ca11 Ca 0.50000 0.82697 0.50000 1.00000
Ca12 Ca 0.50000 0.50000 0.50000 1.00000
Ca13 Ca 0.50000 0.50000 0.17303 1.00000
Ca14 Ca 0.16639 0.83361 0.83361 1.00000
Ca15 Ca 0.50000 0.17303 0.82697 1.00000
Ca16 Ca 0.50000 0.17303 0.50000 1.00000
Ca17 Ca 0.82697 0.50000 0.50000 1.00000
Ca18 Ca 0.83361 0.16639 0.16639 1.00000
Ca19 Ca 0.50000 0.50000 0.82697 1.00000
In1 In 0.17469 0.17469 0.47592 1.00000
In2 In 0.82531 0.52408 0.82531 1.00000
In3 In 0.47592 0.17469 0.17469 1.00000
In4 In 0.17469 0.47592 0.17469 1.00000
In5 In 0.52408 0.82531 0.82531 1.00000
In6 In 0.17469 0.17469 0.17469 1.00000
In7 In 0.82531 0.82531 0.82531 1.00000
In8 In 0.82531 0.82531 0.52408 1.00000
N1 N 0.67410 0.32590 0.67410 1.00000
N2 N 0.67410 0.32590 0.32590 1.00000
N3 N 0.32590 0.67410 0.67410 1.00000
N4 N 0.32590 0.67410 0.32590 1.00000
N5 N 0.32590 0.32590 0.67410 1.00000
N6 N 0.67410 0.67410 0.32590 1.00000
N7 N 0.00000 0.00000 0.00000 1.00000
