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K4Fe

Alexandria ALEX

Alex-ID: agm005528482 · 空间群: I4_1/a (#88)

Alexandria Database API

基础信息

化学式
K4Fe
Alex-ID
agm005528482
元素数
2
位点数
20
空间群
I4_1/a (#88)
晶系
tetragonal
体积
1,139.80
ų
晶胞参数 a
16.7649
Å
晶胞参数 b
16.7649
Å
晶胞参数 c
16.7649
Å
α 角
150.50
°
β 角
150.50
°
γ 角
42.21
°

组成

元素组成（原子分数）
组成信息
化学式
K4Fe
K
16.00 · 80.0%
Fe
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.6390
eV/atom
形成能
0.6390
eV/atom
校正后总能量
-38.7048
eV
原始总能量
-38.7048
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
21.4560
总磁矩
12.0589
μB

其他信息

原型 ID

AB4_123_spg142

分解产物

Fe K

计算时间

2023-11-17 08:42:16

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: agm005528482).

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 agm005528482
data_agm005528482
_cell_length_a     16.76491
_cell_length_b     16.76491
_cell_length_c     16.76491
_cell_angle_alpha  150.50022
_cell_angle_beta   150.50022
_cell_angle_gamma  42.20763
_cell_volume       1139.80328
_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 0.76569 0.12295 0.00985 1.00000
  K2 K 0.11310 0.75585 0.99015 1.00000
  K3 K 0.63690 0.49415 0.50985 1.00000
  K4 K 0.98431 0.12705 0.49015 1.00000
  K5 K 0.87705 0.88690 0.64274 1.00000
  K6 K 0.24415 0.23431 0.35726 1.00000
  K7 K 0.50585 0.01569 0.14274 1.00000
  K8 K 0.87295 0.36310 0.85726 1.00000
  K9 K 0.61365 0.62360 0.35753 1.00000
  K10 K 0.26607 0.25612 0.64247 1.00000
  K11 K 0.48393 0.99388 0.85753 1.00000
  K12 K 0.13635 0.62640 0.14247 1.00000
  K13 K 0.37640 0.73393 0.99005 1.00000
  K14 K 0.74388 0.38635 0.00995 1.00000
  K15 K 0.00612 0.86365 0.49005 1.00000
  K16 K 0.37360 0.51607 0.50995 1.00000
  Fe1 Fe 0.99867 0.49867 0.50000 1.00000
  Fe2 Fe 0.75133 0.75133 1.00000 1.00000
  Fe3 Fe 0.50133 0.00133 0.50000 1.00000
  Fe4 Fe 0.24867 0.24867 0.00000 1.00000
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