LiCoC8(N2O3)4

Alexandria ALEX

Alex-ID: agm005276012 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式

LiCoC8(N2O3)4

Alex-ID

agm005276012

元素数

位点数

空间群

P-3m1 (#164)

晶系

trigonal

体积

459.41

Å³

晶胞参数 a

8.4986

晶胞参数 b

8.4986

晶胞参数 c

7.3446

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

LiCoC8(N2O3)4

1.00 · 3.3%

8.00 · 26.7%

12.00 · 40.0%

能量与稳定性

凸包上方能量

1.4283

eV/atom

形成能

0.2594

eV/atom

校正后总能量

-198.1635

原始总能量

-187.8620

电子结构

间接带隙

0.2872

直接带隙

0.3117

费米能级态密度

3.5284

总磁矩

3.9831

μB

其他信息

原型 ID

ABC8D8E12_0_spg164

分解产物

Li2CO3 CoCO3 CO2 N2 C

计算时间

2023-05-14 05:25:36.510600

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: agm005276012).

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 agm005276012
data_agm005276012
_cell_length_a     8.49865
_cell_length_b     8.49865
_cell_length_c     7.34461
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       459.40853
_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 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  C1 C 0.81046 0.40523 0.36025 1.00000
  C2 C 0.59477 0.18954 0.36025 1.00000
  C3 C 0.59477 0.40523 0.36025 1.00000
  C4 C 0.18954 0.59477 0.63975 1.00000
  C5 C 0.40523 0.81046 0.63975 1.00000
  C6 C 0.40523 0.59477 0.63975 1.00000
  C7 C 0.66667 0.33333 0.50405 1.00000
  C8 C 0.33333 0.66667 0.49595 1.00000
  N1 N 0.22710 0.11355 0.84384 1.00000
  N2 N 0.88645 0.77290 0.84384 1.00000
  N3 N 0.88645 0.11355 0.84384 1.00000
  N4 N 0.77290 0.88645 0.15616 1.00000
  N5 N 0.11355 0.22710 0.15616 1.00000
  N6 N 0.11355 0.88645 0.15616 1.00000
  N7 N 0.66667 0.33333 0.21876 1.00000
  N8 N 0.33333 0.66667 0.78124 1.00000
  O1 O 0.22168 0.11084 0.67563 1.00000
  O2 O 0.88916 0.77832 0.67563 1.00000
  O3 O 0.88916 0.11084 0.67563 1.00000
  O4 O 0.77832 0.88916 0.32437 1.00000
  O5 O 0.11084 0.22168 0.32437 1.00000
  O6 O 0.11084 0.88916 0.32437 1.00000
  O7 O 0.36637 0.18318 0.93540 1.00000
  O8 O 0.81682 0.63363 0.93540 1.00000
  O9 O 0.81682 0.18318 0.93540 1.00000
  O10 O 0.63363 0.81682 0.06460 1.00000
  O11 O 0.18318 0.36637 0.06460 1.00000
  O12 O 0.18318 0.81682 0.06460 1.00000

获取直接链接