LaCrN3
Alexandria ALEXAlex-ID: agm003104367 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_115_spg15
CrN2 La2CrN4
2015-03-28 05:19:06
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003104367).
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 agm003104367
data_agm003104367
_cell_length_a 10.28310
_cell_length_b 7.23552
_cell_length_c 7.23552
_cell_angle_alpha 90.22747
_cell_angle_beta 125.92926
_cell_angle_gamma 54.07074
_cell_volume 301.70730
_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
Cr1 Cr 0.25681 0.37007 0.45692 1.00000
Cr2 Cr 0.24319 0.95692 0.87007 1.00000
Cr3 Cr 0.74319 0.62993 0.54308 1.00000
Cr4 Cr 0.75681 0.04308 0.12993 1.00000
N1 N 0.33933 0.43060 0.34101 1.00000
N2 N 0.16067 0.84101 0.93060 1.00000
N3 N 0.66067 0.56940 0.65899 1.00000
N4 N 0.83933 0.15899 0.06940 1.00000
N5 N 0.15690 0.25095 0.30110 1.00000
N6 N 0.34310 0.80110 0.75095 1.00000
N7 N 0.84310 0.74905 0.69890 1.00000
N8 N 0.65690 0.19890 0.24905 1.00000
N9 N 0.50899 0.13106 0.82657 1.00000
N10 N 0.99101 0.32657 0.63106 1.00000
N11 N 0.49101 0.86894 0.17343 1.00000
N12 N 0.00899 0.67343 0.36894 1.00000
La1 La 0.75000 0.15332 0.65332 1.00000
La2 La 0.25000 0.84668 0.34668 1.00000
La3 La 0.75000 0.58450 0.08450 1.00000
La4 La 0.25000 0.41550 0.91550 1.00000
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