CaCN2
Alexandria ALEXAlex-ID: agm105345708 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_42_spg194
CaCN2
2025-07-01 16:46:48
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm105345708).
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 agm105345708
data_agm105345708
_cell_length_a 3.60888
_cell_length_b 3.60888
_cell_length_c 10.42423
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.03540
_cell_volume 117.53414
_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 0.83067 0.16933 0.43051 1.00000
Ca2 Ca 0.16933 0.83067 0.93051 1.00000
C1 C 0.49983 0.50017 0.68055 1.00000
C2 C 0.50017 0.49983 0.18055 1.00000
N1 N 0.50254 0.49746 0.79909 1.00000
N2 N 0.49746 0.50254 0.29909 1.00000
N3 N 0.49717 0.50283 0.56202 1.00000
N4 N 0.50283 0.49717 0.06202 1.00000
