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FeH2(CN2)2

Alexandria ALEX

Alex-ID: agm005287724 · 空间群: Pnnm (#58)

基础信息

化学式
FeH2(CN2)2
Alex-ID
agm005287724
元素数
4
位点数
18
空间群
Pnnm (#58)
晶系
orthorhombic
体积
171.95
ų
晶胞参数 a
3.1735
Å
晶胞参数 b
6.2716
Å
晶胞参数 c
8.6397
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
FeH2(CN2)2
Fe
2.00 · 11.1%
H
4.00 · 22.2%
C
4.00 · 22.2%
N
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.2426
eV/atom
形成能
-0.0769
eV/atom
校正后总能量
-131.7835
eV
原始总能量
-131.7835
eV

电子结构

间接带隙
0.9079
eV
直接带隙
0.9702
eV
费米能级态密度
-0.1260
总磁矩
0.0775
μB

其他信息

原型 ID

AB2C2D4_443_spg58

分解产物

H9C6N11 H3C3N5 C FeN

计算时间

2023-05-07 13:43:04.317072

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: agm005287724).

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 agm005287724
data_agm005287724
_cell_length_a     3.17347
_cell_length_b     6.27164
_cell_length_c     8.63969
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.95460
_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
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.30775 0.94880 1.00000
  H2 H 0.50000 0.69225 0.05120 1.00000
  H3 H 0.00000 0.80775 0.55120 1.00000
  H4 H 0.00000 0.19225 0.44880 1.00000
  C1 C 0.50000 0.68771 0.82578 1.00000
  C2 C 0.50000 0.31229 0.17422 1.00000
  C3 C 0.00000 0.18771 0.67422 1.00000
  C4 C 0.00000 0.81229 0.32578 1.00000
  N1 N 0.50000 0.79418 0.95815 1.00000
  N2 N 0.50000 0.20582 0.04185 1.00000
  N3 N 0.00000 0.29418 0.54185 1.00000
  N4 N 0.00000 0.70582 0.45815 1.00000
  N5 N 0.50000 0.60621 0.70265 1.00000
  N6 N 0.50000 0.39379 0.29735 1.00000
  N7 N 0.00000 0.10621 0.79735 1.00000
  N8 N 0.00000 0.89379 0.20265 1.00000
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