导航

HEAS Data Platform · 材料科学计算数据库

KFe2

Alexandria ALEX

Alex-ID: agm005448501 · 空间群: Pnnm (#58)

基础信息

化学式
KFe2
Alex-ID
agm005448501
元素数
2
位点数
6
空间群
Pnnm (#58)
晶系
orthorhombic
体积
136.27
ų
晶胞参数 a
2.7491
Å
晶胞参数 b
6.0773
Å
晶胞参数 c
8.1563
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
KFe2
K
2.00 · 33.3%
Fe
4.00 · 66.7%

能量与稳定性

凸包上方能量
1.1370
eV/atom
形成能
1.1370
eV/atom
校正后总能量
-29.2331
eV
原始总能量
-29.2331
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
4.8239
总磁矩
11.3166
μB

其他信息

原型 ID

AB2_2822_spg58

分解产物

Fe K

计算时间

2023-03-21 08:19:14.326694

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: agm005448501).

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 agm005448501
data_agm005448501
_cell_length_a     2.74915
_cell_length_b     6.07730
_cell_length_c     8.15628
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       136.27026
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.75547 0.00000 0.38694 1.00000
  Fe2 Fe 0.24453 0.00000 0.61306 1.00000
  Fe3 Fe 0.25547 0.50000 0.11306 1.00000
  Fe4 Fe 0.74453 0.50000 0.88694 1.00000
获取直接链接