Ca3Ir3N5
Alexandria ALEXAlex-ID: agm005276117 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B3C5_42_spg2
CaIrN CaN6 Ir
2023-05-09 02:57:32.100002
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005276117).
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 agm005276117
data_agm005276117
_cell_length_a 6.66713
_cell_length_b 6.71632
_cell_length_c 8.20095
_cell_angle_alpha 73.88180
_cell_angle_beta 72.01552
_cell_angle_gamma 76.48290
_cell_volume 331.12256
_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 0.06499 0.63954 0.61071 1.00000
Ca2 Ca 0.93501 0.36046 0.38929 1.00000
Ca3 Ca 0.35783 0.17204 0.84845 1.00000
Ca4 Ca 0.64217 0.82796 0.15155 1.00000
Ca5 Ca 0.43679 0.34637 0.21082 1.00000
Ca6 Ca 0.56321 0.65363 0.78918 1.00000
Ir1 Ir 0.10615 0.64734 0.97050 1.00000
Ir2 Ir 0.89385 0.35266 0.02950 1.00000
Ir3 Ir 0.28528 0.99888 0.54378 1.00000
Ir4 Ir 0.71472 0.00112 0.45622 1.00000
Ir5 Ir 0.89994 0.16456 0.76261 1.00000
Ir6 Ir 0.10006 0.83544 0.23739 1.00000
N1 N 0.15216 0.93683 0.80623 1.00000
N2 N 0.84784 0.06317 0.19377 1.00000
N3 N 0.17765 0.28603 0.59646 1.00000
N4 N 0.82235 0.71397 0.40354 1.00000
N5 N 0.15896 0.34393 0.10187 1.00000
N6 N 0.84104 0.65607 0.89813 1.00000
N7 N 0.71592 0.11231 0.63896 1.00000
N8 N 0.28408 0.88769 0.36104 1.00000
N9 N 0.66058 0.27772 0.93370 1.00000
N10 N 0.33942 0.72228 0.06630 1.00000
