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Fe(CoI4)2

Alexandria ALEX

Alex-ID: agm005885404 · 空间群: C2/m (#12)

基础信息

化学式
Fe(CoI4)2
Alex-ID
agm005885404
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
509.65
ų
晶胞参数 a
11.5903
Å
晶胞参数 b
8.1642
Å
晶胞参数 c
7.8601
Å
α 角
99.38
°
β 角
90.00
°
γ 角
135.22
°

组成

元素组成(原子分数)
组成信息
化学式
Fe(CoI4)2
I
8.00 · 72.7%
Co
2.00 · 18.2%
Fe
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.1473
eV/atom
形成能
0.0305
eV/atom
校正后总能量
-34.7753
eV
原始总能量
-34.7753
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0152
eV
费米能级态密度
11.0937
总磁矩
8.0123
μB

其他信息

原型 ID

AB2C8_1363_spg12

分解产物

CoI3 FeI2

计算时间

2023-10-14 12:33:32.410522

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: agm005885404).

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 agm005885404
data_agm005885404
_cell_length_a     11.59033
_cell_length_b     8.16422
_cell_length_c     7.86007
_cell_angle_alpha  99.38472
_cell_angle_beta   90.00011
_cell_angle_gamma  135.22175
_cell_volume       509.65154
_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
  I1 I 0.97684 0.29684 0.16867 1.00000
  I2 I 0.32000 0.29684 0.16867 1.00000
  I3 I 0.02316 0.70316 0.83133 1.00000
  I4 I 0.35246 0.70492 0.51396 1.00000
  I5 I 0.68000 0.70316 0.83133 1.00000
  I6 I 0.89488 0.78977 0.30249 1.00000
  I7 I 0.10512 0.21023 0.69751 1.00000
  I8 I 0.64754 0.29508 0.48604 1.00000
  Co1 Co 0.86875 0.73750 0.63183 1.00000
  Co2 Co 0.13125 0.26250 0.36817 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
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