K2FeH8

Alexandria ALEX

Alex-ID: agm089223751 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式

K2FeH8

Alex-ID

agm089223751

元素数

位点数

空间群

Cmc2_1 (#36)

晶系

orthorhombic

体积

258.91

Å³

晶胞参数 a

5.4189

晶胞参数 b

5.4189

晶胞参数 c

9.2850

α 角

89.99

β 角

90.01

γ 角

71.73

组成

元素组成（原子分数）

组成信息

化学式

K2FeH8

4.00 · 18.2%

2.00 · 9.1%

16.00 · 72.7%

能量与稳定性

凸包上方能量

0.0054

eV/atom

形成能

-0.2480

eV/atom

校正后总能量

-78.6259

原始总能量

-78.6259

电子结构

间接带隙

2.5754

直接带隙

2.5867

费米能级态密度

0.0000

总磁矩

-0.1313

μB

其他信息

原型 ID

AB2C8_4204_spg36

分解产物

K2FeH8

计算时间

2025-03-22 05:34:43

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: agm089223751).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm089223751
data_agm089223751
_cell_length_a     5.41885
_cell_length_b     5.41894
_cell_length_c     9.28498
_cell_angle_alpha  89.98910
_cell_angle_beta   90.01211
_cell_angle_gamma  71.73305
_cell_volume       258.90848
_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
  K1 K 0.82238 0.32322 0.24770 1.00000
  K2 K 0.12145 0.62287 0.95927 1.00000
  K3 K 0.37711 0.87854 0.45929 1.00000
  K4 K 0.67679 0.17761 0.74770 1.00000
  Fe1 Fe 0.01966 0.52128 0.58995 1.00000
  Fe2 Fe 0.47872 0.98036 0.08993 1.00000
  H1 H 0.06357 0.56352 0.43197 1.00000
  H2 H 0.76013 0.50610 0.53964 1.00000
  H3 H 0.00548 0.26094 0.54058 1.00000
  H4 H 0.89944 0.80339 0.54421 1.00000
  H5 H 0.73908 0.99450 0.04058 1.00000
  H6 H 0.19658 0.10056 0.04417 1.00000
  H7 H 0.49390 0.23988 0.03961 1.00000
  H8 H 0.43651 0.93642 0.93193 1.00000
  H9 H 0.38090 0.17354 0.21334 1.00000
  H10 H 0.82651 0.61906 0.71336 1.00000
  H11 H 0.67074 0.88248 0.21386 1.00000
  H12 H 0.17067 0.67368 0.67163 1.00000
  H13 H 0.59852 0.69787 0.04492 1.00000
  H14 H 0.30212 0.40145 0.54493 1.00000
  H15 H 0.32628 0.82937 0.17162 1.00000
  H16 H 0.11754 0.32926 0.71386 1.00000

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