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Ac7CoI12

Alexandria ALEX

Alex-ID: agm005779607 · 空间群: R-3 (#148)

基础信息

化学式
Ac7CoI12
Alex-ID
agm005779607
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
996.82
ų
晶胞参数 a
12.2318
Å
晶胞参数 b
10.5226
Å
晶胞参数 c
10.5226
Å
α 角
105.95
°
β 角
112.80
°
γ 角
112.80
°

组成

元素组成(原子分数)
组成信息
化学式
Ac7CoI12
Ac
7.00 · 35.0%
Co
1.00 · 5.0%
I
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0092
eV/atom
形成能
-1.2675
eV/atom
校正后总能量
-79.8335
eV
原始总能量
-79.8335
eV

电子结构

间接带隙
0.2819
eV
直接带隙
0.2851
eV
费米能级态密度
4.2281
总磁矩
0.0000
μB

其他信息

原型 ID

AB7C12_6_spg148

分解产物

Ac3CoI3 Ac AcI3

计算时间

2023-07-15 18:46:05.111833

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: agm005779607).

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 agm005779607
data_agm005779607
_cell_length_a     12.23185
_cell_length_b     10.52259
_cell_length_c     10.52259
_cell_angle_alpha  105.94950
_cell_angle_beta   112.79772
_cell_angle_gamma  112.79773
_cell_volume       996.81666
_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
  Ac1 Ac 0.09737 0.80439 0.08387 1.00000
  Ac2 Ac 0.98651 0.08387 0.27949 1.00000
  Ac3 Ac 0.70702 0.72051 0.80439 1.00000
  Ac4 Ac 0.50000 0.00000 0.00000 1.00000
  Ac5 Ac 0.29298 0.27949 0.19561 1.00000
  Ac6 Ac 0.01349 0.91613 0.72051 1.00000
  Ac7 Ac 0.90263 0.19561 0.91613 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  I1 I 0.21888 0.55226 0.15850 1.00000
  I2 I 0.93962 0.15850 0.60624 1.00000
  I3 I 0.62362 0.78746 0.08580 1.00000
  I4 I 0.46218 0.08580 0.29834 1.00000
  I5 I 0.33338 0.39376 0.55226 1.00000
  I6 I 0.16384 0.70166 0.78746 1.00000
  I7 I 0.83616 0.29834 0.21254 1.00000
  I8 I 0.66662 0.60624 0.44774 1.00000
  I9 I 0.53782 0.91420 0.70166 1.00000
  I10 I 0.37638 0.21254 0.91420 1.00000
  I11 I 0.06038 0.84150 0.39376 1.00000
  I12 I 0.78112 0.44774 0.84150 1.00000
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