K(GaAs)2

Alexandria ALEX

Alex-ID: agm002986007 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式

K(GaAs)2

Alex-ID

agm002986007

元素数

位点数

空间群

P4/mbm (#127)

晶系

tetragonal

体积

230.36

Å³

晶胞参数 a

7.9909

晶胞参数 b

7.9909

晶胞参数 c

3.6075

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

K(GaAs)2

4.00 · 40.0%

2.00 · 20.0%

4.00 · 40.0%

能量与稳定性

凸包上方能量

0.3626

eV/atom

形成能

-0.0499

eV/atom

校正后总能量

-33.4185

原始总能量

-33.4185

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.9387

总磁矩

0.0004

μB

其他信息

原型 ID

AB2C2_3_spg127

分解产物

K3Ga13 K3Ga3As4 GaAs

计算时间

2016-12-04 06:26:26

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: agm002986007).

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 agm002986007
data_agm002986007
_cell_length_a     7.99094
_cell_length_b     7.99094
_cell_length_c     3.60747
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.35552
_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
  As1 As 0.14173 0.64173 0.50000 1.00000
  As2 As 0.64173 0.85827 0.50000 1.00000
  As3 As 0.85827 0.35827 0.50000 1.00000
  As4 As 0.35827 0.14173 0.50000 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.37452 0.87452 0.00000 1.00000
  Ga2 Ga 0.87452 0.62548 0.00000 1.00000
  Ga3 Ga 0.62548 0.12548 0.00000 1.00000
  Ga4 Ga 0.12548 0.37452 0.00000 1.00000

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