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Cd3In8CoO16

Alexandria ALEX

Alex-ID: agm021003582 · 空间群: P-4m2 (#115)

Alexandria Database API

基础信息

化学式
Cd3In8CoO16
Alex-ID
agm021003582
元素数
4
位点数
28
空间群
P-4m2 (#115)
晶系
tetragonal
体积
397.61
ų
晶胞参数 a
6.5499
Å
晶胞参数 b
6.5499
Å
晶胞参数 c
9.2679
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
Cd3In8CoO16
Cd
3.00 · 10.7%
In
8.00 · 28.6%
Co
1.00 · 3.6%
O
16.00 · 57.1%

能量与稳定性

凸包上方能量
0.0095
eV/atom
形成能
-1.8223
eV/atom
校正后总能量
-162.4079
eV
原始总能量
-149.2972
eV

电子结构

间接带隙
0.4731
eV
直接带隙
0.4732
eV
费米能级态密度
-0.1198
总磁矩
3.0026
μB

其他信息

原型 ID

AB3C8D16_3_spg115

分解产物

CdIn2O4 In2O3 CoO

计算时间

2024-12-03 19:14:59

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: agm021003582).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm021003582
data_agm021003582
_cell_length_a     6.54992
_cell_length_b     6.54992
_cell_length_c     9.26790
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       397.60698
_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
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.50000 0.00000 0.24944 1.00000
  Cd3 Cd 0.00000 0.50000 0.75056 1.00000
  In1 In 0.50000 0.24674 0.87857 1.00000
  In2 In 0.50000 0.75326 0.87857 1.00000
  In3 In 0.24674 0.50000 0.12143 1.00000
  In4 In 0.75326 0.50000 0.12143 1.00000
  In5 In 0.00000 0.75269 0.37111 1.00000
  In6 In 0.00000 0.24731 0.37111 1.00000
  In7 In 0.75269 0.00000 0.62889 1.00000
  In8 In 0.24731 0.00000 0.62889 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  O1 O 0.50000 0.77762 0.64183 1.00000
  O2 O 0.50000 0.22238 0.64183 1.00000
  O3 O 0.77762 0.50000 0.35817 1.00000
  O4 O 0.22238 0.50000 0.35817 1.00000
  O5 O 0.00000 0.26154 0.12828 1.00000
  O6 O 0.00000 0.73846 0.12828 1.00000
  O7 O 0.26154 0.00000 0.87172 1.00000
  O8 O 0.73846 0.00000 0.87172 1.00000
  O9 O 0.00000 0.22541 0.61034 1.00000
  O10 O 0.00000 0.77459 0.61034 1.00000
  O11 O 0.22541 0.00000 0.38966 1.00000
  O12 O 0.77459 0.00000 0.38966 1.00000
  O13 O 0.50000 0.72252 0.11341 1.00000
  O14 O 0.50000 0.27748 0.11341 1.00000
  O15 O 0.72252 0.50000 0.88659 1.00000
  O16 O 0.27748 0.50000 0.88659 1.00000
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