LiRuN2
Alexandria ALEXAlex-ID: agm006232139 · 空间群: Pbca (#61)
基础信息
化学式
LiRuN2
Alex-ID
agm006232139
元素数
3
位点数
64
空间群
Pbca (#61)
晶系
orthorhombic
体积
814.29
ų
晶胞参数 a
5.3130
Å
晶胞参数 b
10.3881
Å
晶胞参数 c
14.7538
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
LiRuN2
Li
16.00 · 25.0%
Ru
16.00 · 25.0%
N
32.00 · 50.0%
能量与稳定性
凸包上方能量
0.2547
eV/atom
形成能
-0.1104
eV/atom
校正后总能量
-440.5802
eV
原始总能量
-440.5802
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
21.6206
总磁矩
0.0000
μB
其他信息
原型 ID
ABC2_401_spg61
分解产物
LiN2 Ru
计算时间
2024-11-02 15:35:02
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006232139).
文献引用
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
BibTeX
@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...
样式: Ball & Stick
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006232139
data_agm006232139
_cell_length_a 5.31301
_cell_length_b 10.38811
_cell_length_c 14.75379
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 814.29398
_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
Li1 Li 0.32041 0.98992 0.43583 1.00000
Li2 Li 0.82041 0.51008 0.56417 1.00000
Li3 Li 0.67959 0.48992 0.06417 1.00000
Li4 Li 0.17959 0.01008 0.93583 1.00000
Li5 Li 0.67959 0.01008 0.56417 1.00000
Li6 Li 0.17959 0.48992 0.43583 1.00000
Li7 Li 0.32041 0.51008 0.93583 1.00000
Li8 Li 0.82041 0.98992 0.06417 1.00000
Li9 Li 0.15928 0.27834 0.29732 1.00000
Li10 Li 0.65928 0.22166 0.70268 1.00000
Li11 Li 0.84072 0.77834 0.20268 1.00000
Li12 Li 0.34072 0.72166 0.79732 1.00000
Li13 Li 0.84072 0.72166 0.70268 1.00000
Li14 Li 0.34072 0.77834 0.29732 1.00000
Li15 Li 0.15928 0.22166 0.79732 1.00000
Li16 Li 0.65928 0.27834 0.20268 1.00000
Ru1 Ru 0.80002 0.02026 0.31056 1.00000
Ru2 Ru 0.30002 0.47974 0.68944 1.00000
Ru3 Ru 0.19998 0.52026 0.18944 1.00000
Ru4 Ru 0.69998 0.97974 0.81056 1.00000
Ru5 Ru 0.19998 0.97974 0.68944 1.00000
Ru6 Ru 0.69998 0.52026 0.31056 1.00000
Ru7 Ru 0.80002 0.47974 0.81056 1.00000
Ru8 Ru 0.30002 0.02026 0.18944 1.00000
Ru9 Ru 0.70177 0.27822 0.43392 1.00000
Ru10 Ru 0.20177 0.22178 0.56608 1.00000
Ru11 Ru 0.29823 0.77822 0.06608 1.00000
Ru12 Ru 0.79823 0.72178 0.93392 1.00000
Ru13 Ru 0.29823 0.72178 0.56608 1.00000
Ru14 Ru 0.79823 0.77822 0.43392 1.00000
Ru15 Ru 0.70177 0.22178 0.93392 1.00000
Ru16 Ru 0.20177 0.27822 0.06608 1.00000
N1 N 0.97084 0.33427 0.50930 1.00000
N2 N 0.47084 0.16573 0.49070 1.00000
N3 N 0.02916 0.83427 0.99070 1.00000
N4 N 0.52916 0.66573 0.00930 1.00000
N5 N 0.02916 0.66573 0.49070 1.00000
N6 N 0.52916 0.83427 0.50930 1.00000
N7 N 0.97084 0.16573 0.00930 1.00000
N8 N 0.47084 0.33427 0.99070 1.00000
N9 N 0.53007 0.42862 0.40162 1.00000
N10 N 0.03007 0.07138 0.59838 1.00000
N11 N 0.46993 0.92862 0.09838 1.00000
N12 N 0.96993 0.57138 0.90162 1.00000
N13 N 0.46993 0.57138 0.59838 1.00000
N14 N 0.96993 0.92862 0.40162 1.00000
N15 N 0.53007 0.07138 0.90162 1.00000
N16 N 0.03007 0.42862 0.09838 1.00000
N17 N 0.80877 0.19990 0.32322 1.00000
N18 N 0.30877 0.30010 0.67678 1.00000
N19 N 0.19123 0.69990 0.17678 1.00000
N20 N 0.69123 0.80010 0.82322 1.00000
N21 N 0.19123 0.80010 0.67678 1.00000
N22 N 0.69123 0.69990 0.32322 1.00000
N23 N 0.80877 0.30010 0.82322 1.00000
N24 N 0.30877 0.19990 0.17678 1.00000
N25 N 0.54203 0.47259 0.20101 1.00000
N26 N 0.04203 0.02741 0.79899 1.00000
N27 N 0.45797 0.97259 0.29899 1.00000
N28 N 0.95797 0.52741 0.70101 1.00000
N29 N 0.45797 0.52741 0.79899 1.00000
N30 N 0.95797 0.97259 0.20101 1.00000
N31 N 0.54203 0.02741 0.70101 1.00000
N32 N 0.04203 0.47259 0.29899 1.00000
