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FeH2Cl5

Alexandria ALEX

Alex-ID: agm005899367 · 空间群: P1 (#1)

基础信息

化学式
FeH2Cl5
Alex-ID
agm005899367
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
240.27
ų
晶胞参数 a
7.2720
Å
晶胞参数 b
7.3317
Å
晶胞参数 c
6.8856
Å
α 角
95.76
°
β 角
99.65
°
γ 角
135.54
°

组成

元素组成(原子分数)
组成信息
化学式
FeH2Cl5
Fe
1.00 · 12.5%
H
2.00 · 25.0%
Cl
5.00 · 62.5%

能量与稳定性

凸包上方能量
0.0097
eV/atom
形成能
-1.0131
eV/atom
校正后总能量
-29.3159
eV
原始总能量
-29.3159
eV

电子结构

间接带隙
1.2024
eV
直接带隙
1.2292
eV
费米能级态密度
-0.0024
总磁矩
5.0000
μB

其他信息

原型 ID

AB2C5_810_spg1

分解产物

FeCl3 HCl

计算时间

2023-07-11 10:48:37.345538

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: agm005899367).

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 agm005899367
data_agm005899367
_cell_length_a     7.27195
_cell_length_b     7.33166
_cell_length_c     6.88564
_cell_angle_alpha  95.76034
_cell_angle_beta   99.64971
_cell_angle_gamma  135.54254
_cell_volume       240.26662
_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 0.93882 0.01204 0.89666 1.00000
  H1 H 0.48642 0.96047 0.49278 1.00000
  H2 H 0.50050 0.37721 0.85292 1.00000
  Cl1 Cl 0.23053 0.81430 0.38754 1.00000
  Cl2 Cl 0.39476 0.21598 0.98628 1.00000
  Cl3 Cl 0.65017 0.58479 0.68600 1.00000
  Cl4 Cl 0.94517 0.25712 0.73995 1.00000
  Cl5 Cl 0.85364 0.00110 0.18086 1.00000
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