LiH3CN2O
Alexandria ALEXAlex-ID: agm005229560 · 空间群: P2_1/c (#14)
基础信息
化学式
LiH3CN2O
Alex-ID
agm005229560
元素数
5
位点数
96
空间群
P2_1/c (#14)
晶系
monoclinic
体积
935.94
ų
晶胞参数 a
7.6882
Å
晶胞参数 b
9.2485
Å
晶胞参数 c
14.3303
Å
α 角
90.00
°
β 角
113.29
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
LiH3CN2O
Li
12.00 · 12.5%
H
36.00 · 37.5%
C
12.00 · 12.5%
N
24.00 · 25.0%
O
12.00 · 12.5%
能量与稳定性
凸包上方能量
0.0119
eV/atom
形成能
-0.9383
eV/atom
校正后总能量
-590.7207
eV
原始总能量
-582.2932
eV
电子结构
间接带隙
4.2468
eV
直接带隙
4.3019
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
ABCD2E3_65_spg14
分解产物
H9C6N11 Li2CO3 H3N Li2CN2
计算时间
2024-10-05 03:01:11
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: agm005229560).
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 agm005229560
data_agm005229560
_cell_length_a 7.68820
_cell_length_b 9.24852
_cell_length_c 14.33029
_cell_angle_alpha 90.00000
_cell_angle_beta 113.28765
_cell_angle_gamma 90.00000
_cell_volume 935.93558
_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 0.10932 0.56936 0.13641 1.00000
Li2 Li 0.10932 0.93064 0.63641 1.00000
Li3 Li 0.89068 0.43064 0.86359 1.00000
Li4 Li 0.89068 0.06936 0.36359 1.00000
Li5 Li 0.11725 0.64302 0.94764 1.00000
Li6 Li 0.11725 0.85698 0.44764 1.00000
Li7 Li 0.88275 0.35698 0.05236 1.00000
Li8 Li 0.88275 0.14302 0.55236 1.00000
Li9 Li 0.80517 0.69399 0.77529 1.00000
Li10 Li 0.80517 0.80601 0.27529 1.00000
Li11 Li 0.19483 0.30601 0.22471 1.00000
Li12 Li 0.19483 0.19399 0.72471 1.00000
H1 H 0.55104 0.75581 0.86067 1.00000
H2 H 0.55104 0.74419 0.36067 1.00000
H3 H 0.44896 0.24419 0.13933 1.00000
H4 H 0.44896 0.25581 0.63933 1.00000
H5 H 0.52703 0.75972 0.97781 1.00000
H6 H 0.52703 0.74028 0.47781 1.00000
H7 H 0.47297 0.24028 0.02219 1.00000
H8 H 0.47297 0.25972 0.52219 1.00000
H9 H 0.72907 0.60130 0.10019 1.00000
H10 H 0.72907 0.89870 0.60019 1.00000
H11 H 0.27093 0.39870 0.89981 1.00000
H12 H 0.27093 0.10130 0.39981 1.00000
H13 H 0.98687 0.89912 0.11981 1.00000
H14 H 0.98687 0.60088 0.61981 1.00000
H15 H 0.01313 0.10088 0.88019 1.00000
H16 H 0.01313 0.39912 0.38019 1.00000
H17 H 0.04812 0.06040 0.08307 1.00000
H18 H 0.04812 0.43960 0.58307 1.00000
H19 H 0.95188 0.93960 0.91693 1.00000
H20 H 0.95188 0.56040 0.41693 1.00000
H21 H 0.84580 0.26216 0.21878 1.00000
H22 H 0.84580 0.23784 0.71878 1.00000
H23 H 0.15420 0.73784 0.78122 1.00000
H24 H 0.15420 0.76216 0.28122 1.00000
H25 H 0.67607 0.05642 0.96247 1.00000
H26 H 0.67607 0.44358 0.46247 1.00000
H27 H 0.32393 0.94358 0.03753 1.00000
H28 H 0.32393 0.55642 0.53753 1.00000
H29 H 0.43880 0.05885 0.87884 1.00000
H30 H 0.43880 0.44115 0.37884 1.00000
H31 H 0.56120 0.94115 0.12116 1.00000
H32 H 0.56120 0.55885 0.62116 1.00000
H33 H 0.49048 0.39213 0.77860 1.00000
H34 H 0.49048 0.10787 0.27860 1.00000
H35 H 0.50952 0.60787 0.22140 1.00000
H36 H 0.50952 0.89213 0.72140 1.00000
C1 C 0.75178 0.63783 0.97161 1.00000
C2 C 0.75178 0.86217 0.47161 1.00000
C3 C 0.24822 0.36217 0.02839 1.00000
C4 C 0.24822 0.13783 0.52839 1.00000
C5 C 0.89449 0.07968 0.17132 1.00000
C6 C 0.89449 0.42032 0.67132 1.00000
C7 C 0.10551 0.92032 0.82868 1.00000
C8 C 0.10551 0.57968 0.32868 1.00000
C9 C 0.59443 0.23744 0.87284 1.00000
C10 C 0.59443 0.26256 0.37284 1.00000
C11 C 0.40557 0.76256 0.12716 1.00000
C12 C 0.40557 0.73744 0.62716 1.00000
N1 N 0.58927 0.71780 0.93276 1.00000
N2 N 0.58927 0.78220 0.43276 1.00000
N3 N 0.41073 0.28220 0.06724 1.00000
N4 N 0.41073 0.21780 0.56724 1.00000
N5 N 0.81748 0.57926 0.06390 1.00000
N6 N 0.81748 0.92074 0.56390 1.00000
N7 N 0.18252 0.42074 0.93610 1.00000
N8 N 0.18252 0.07926 0.43610 1.00000
N9 N 0.95694 0.00599 0.10585 1.00000
N10 N 0.95694 0.49401 0.60585 1.00000
N11 N 0.04306 0.99401 0.89415 1.00000
N12 N 0.04306 0.50599 0.39415 1.00000
N13 N 0.91400 0.22269 0.17556 1.00000
N14 N 0.91400 0.27731 0.67556 1.00000
N15 N 0.08600 0.77731 0.82444 1.00000
N16 N 0.08600 0.72269 0.32444 1.00000
N17 N 0.56022 0.11495 0.91886 1.00000
N18 N 0.56022 0.38505 0.41886 1.00000
N19 N 0.43978 0.88505 0.08114 1.00000
N20 N 0.43978 0.61495 0.58114 1.00000
N21 N 0.44815 0.29529 0.79723 1.00000
N22 N 0.44815 0.20471 0.29723 1.00000
N23 N 0.55185 0.70471 0.20277 1.00000
N24 N 0.55185 0.79529 0.70277 1.00000
O1 O 0.84096 0.61998 0.91146 1.00000
O2 O 0.84096 0.88002 0.41146 1.00000
O3 O 0.15904 0.38002 0.08854 1.00000
O4 O 0.15904 0.11998 0.58854 1.00000
O5 O 0.81589 0.00370 0.21994 1.00000
O6 O 0.81589 0.49630 0.71994 1.00000
O7 O 0.18411 0.99630 0.78006 1.00000
O8 O 0.18411 0.50370 0.28006 1.00000
O9 O 0.76675 0.28698 0.91188 1.00000
O10 O 0.76675 0.21302 0.41188 1.00000
O11 O 0.23325 0.71302 0.08812 1.00000
O12 O 0.23325 0.78698 0.58812 1.00000
