K3(FeSe2)2

Alexandria ALEX

Alex-ID: agm003243993 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

K3(FeSe2)2

Alex-ID

agm003243993

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

1,030.11

Å³

晶胞参数 a

7.5131

晶胞参数 b

11.1521

晶胞参数 c

12.2944

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

K3(FeSe2)2

8.00 · 22.2%

12.00 · 33.3%

16.00 · 44.4%

能量与稳定性

凸包上方能量

0.0032

eV/atom

形成能

-0.7565

eV/atom

校正后总能量

-164.0125

原始总能量

-164.0125

电子结构

间接带隙

0.0000

直接带隙

0.0148

费米能级态密度

19.5982

总磁矩

30.7436

μB

其他信息

原型 ID

A2B3C4_71_spg62

分解产物

K7(FeSe2)4 FeSe2

计算时间

2021-12-28 01:31:35.205115

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: agm003243993).

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 agm003243993
data_agm003243993
_cell_length_a     7.51311
_cell_length_b     11.15206
_cell_length_c     12.29443
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1030.10966
_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 0.05467 0.36680 0.47086 1.00000
  Fe2 Fe 0.44533 0.63320 0.97086 1.00000
  Fe3 Fe 0.94533 0.86680 0.52914 1.00000
  Fe4 Fe 0.55467 0.13320 0.02914 1.00000
  Fe5 Fe 0.94533 0.63320 0.52914 1.00000
  Fe6 Fe 0.55467 0.36680 0.02914 1.00000
  Fe7 Fe 0.05467 0.13320 0.47086 1.00000
  Fe8 Fe 0.44533 0.86680 0.97086 1.00000
  K1 K 0.08978 0.25000 0.76086 1.00000
  K2 K 0.41022 0.75000 0.26086 1.00000
  K3 K 0.91022 0.75000 0.23914 1.00000
  K4 K 0.58978 0.25000 0.73914 1.00000
  K5 K 0.07890 0.43078 0.13561 1.00000
  K6 K 0.42110 0.56922 0.63561 1.00000
  K7 K 0.92110 0.93078 0.86439 1.00000
  K8 K 0.57890 0.06922 0.36439 1.00000
  K9 K 0.92110 0.56922 0.86439 1.00000
  K10 K 0.57890 0.43078 0.36439 1.00000
  K11 K 0.07890 0.06922 0.13561 1.00000
  K12 K 0.42110 0.93078 0.63561 1.00000
  Se1 Se 0.15274 0.55576 0.39160 1.00000
  Se2 Se 0.34726 0.44424 0.89160 1.00000
  Se3 Se 0.84726 0.05576 0.60840 1.00000
  Se4 Se 0.65274 0.94424 0.10840 1.00000
  Se5 Se 0.84726 0.44424 0.60840 1.00000
  Se6 Se 0.65274 0.55576 0.10840 1.00000
  Se7 Se 0.15274 0.94424 0.39160 1.00000
  Se8 Se 0.34726 0.05576 0.89160 1.00000
  Se9 Se 0.30913 0.25000 0.53413 1.00000
  Se10 Se 0.19087 0.75000 0.03413 1.00000
  Se11 Se 0.69087 0.75000 0.46587 1.00000
  Se12 Se 0.80913 0.25000 0.96587 1.00000
  Se13 Se 0.41700 0.25000 0.16918 1.00000
  Se14 Se 0.08300 0.75000 0.66918 1.00000
  Se15 Se 0.58300 0.75000 0.83082 1.00000
  Se16 Se 0.91700 0.25000 0.33082 1.00000

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