Co2I3(N2O)3

Alexandria ALEX

Alex-ID: agm005254185 · 空间群: Pmn2_1 (#31)

Alexandria Database API

基础信息

化学式

Co2I3(N2O)3

Alex-ID

agm005254185

元素数

位点数

空间群

Pmn2_1 (#31)

晶系

orthorhombic

体积

531.68

Å³

晶胞参数 a

6.1675

晶胞参数 b

8.3641

晶胞参数 c

10.3066

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

Co2I3(N2O)3

4.00 · 14.3%

6.00 · 21.4%

12.00 · 42.9%

6.00 · 21.4%

能量与稳定性

凸包上方能量

1.1710

eV/atom

形成能

0.5274

eV/atom

校正后总能量

-148.2064

原始总能量

-136.4967

电子结构

间接带隙

0.1692

直接带隙

0.2015

费米能级态密度

3.1997

总磁矩

10.0334

μB

其他信息

原型 ID

A2B3C3D6_9_spg31

分解产物

Co(IO3)2 IN4 Co3O4 I

计算时间

2023-05-12 03:48:09.355909

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: agm005254185).

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 agm005254185
data_agm005254185
_cell_length_a     6.16755
_cell_length_b     8.36415
_cell_length_c     10.30661
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       531.67996
_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
  Co1 Co 0.50000 0.82134 0.79408 1.00000
  Co2 Co 0.00000 0.17866 0.29408 1.00000
  Co3 Co 0.50000 0.48963 0.59564 1.00000
  Co4 Co 0.00000 0.51037 0.09564 1.00000
  I1 I 0.50000 0.06001 0.54722 1.00000
  I2 I 0.00000 0.93999 0.04722 1.00000
  I3 I 0.50000 0.14632 0.14316 1.00000
  I4 I 0.00000 0.85368 0.64316 1.00000
  I5 I 0.50000 0.67477 0.09008 1.00000
  I6 I 0.00000 0.32523 0.59008 1.00000
  N1 N 0.50000 0.85954 0.97038 1.00000
  N2 N 0.00000 0.14046 0.47038 1.00000
  N3 N 0.28767 0.95772 0.69868 1.00000
  N4 N 0.71233 0.95772 0.69868 1.00000
  N5 N 0.21233 0.04228 0.19868 1.00000
  N6 N 0.78767 0.04228 0.19868 1.00000
  N7 N 0.26014 0.58207 0.50344 1.00000
  N8 N 0.73986 0.58207 0.50344 1.00000
  N9 N 0.23986 0.41793 0.00344 1.00000
  N10 N 0.76014 0.41793 0.00344 1.00000
  N11 N 0.50000 0.28059 0.53519 1.00000
  N12 N 0.00000 0.71941 0.03519 1.00000
  O1 O 0.50000 0.62167 0.73448 1.00000
  O2 O 0.00000 0.37833 0.23448 1.00000
  O3 O 0.23099 0.40961 0.88826 1.00000
  O4 O 0.76901 0.40961 0.88826 1.00000
  O5 O 0.26901 0.59039 0.38826 1.00000
  O6 O 0.73099 0.59039 0.38826 1.00000

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