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Cd9FeO10

Alexandria ALEX

Alex-ID: agm008317373 · 空间群: P-1 (#2)

基础信息

化学式
Cd9FeO10
Alex-ID
agm008317373
元素数
3
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
269.44
ų
晶胞参数 a
5.8250
Å
晶胞参数 b
6.7335
Å
晶胞参数 c
7.5404
Å
α 角
102.91
°
β 角
97.31
°
γ 角
107.17
°

组成

元素组成(原子分数)
组成信息
化学式
Cd9FeO10
Cd
9.00 · 45.0%
Fe
1.00 · 5.0%
O
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0330
eV/atom
形成能
-1.3670
eV/atom
校正后总能量
-93.6968
eV
原始总能量
-83.9409
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0123
eV
费米能级态密度
2.0598
总磁矩
4.8700
μB

其他信息

原型 ID

AB9C10_3_spg2

分解产物

Cd(FeO2)2 Cd CdO

计算时间

2024-05-04 15:09:19.513868

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: agm008317373).

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 agm008317373
data_agm008317373
_cell_length_a     5.82503
_cell_length_b     6.73354
_cell_length_c     7.54044
_cell_angle_alpha  102.91458
_cell_angle_beta   97.30834
_cell_angle_gamma  107.16637
_cell_volume       269.44452
_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 0.00000 0.50000 0.00000 1.00000
  Cd2 Cd 0.39943 0.80236 0.79892 1.00000
  Cd3 Cd 0.60057 0.19764 0.20108 1.00000
  Cd4 Cd 0.40201 0.30125 0.80285 1.00000
  Cd5 Cd 0.59799 0.69875 0.19715 1.00000
  Cd6 Cd 0.19996 0.39892 0.39803 1.00000
  Cd7 Cd 0.80004 0.60108 0.60197 1.00000
  Cd8 Cd 0.80345 0.09992 0.60257 1.00000
  Cd9 Cd 0.19655 0.90008 0.39743 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  O1 O 0.10284 0.44834 0.69767 1.00000
  O2 O 0.89716 0.55166 0.30233 1.00000
  O3 O 0.08839 0.95567 0.73355 1.00000
  O4 O 0.91161 0.04433 0.26645 1.00000
  O5 O 0.72155 0.68189 0.91217 1.00000
  O6 O 0.27845 0.31811 0.08783 1.00000
  O7 O 0.73501 0.13422 0.91324 1.00000
  O8 O 0.26499 0.86578 0.08676 1.00000
  O9 O 0.50153 0.24682 0.51010 1.00000
  O10 O 0.49847 0.75318 0.48990 1.00000
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