导航

HEAS Data Platform · 材料科学计算数据库

K2AlCl5

Alexandria ALEX

Alex-ID: agm003472271 · 空间群: I4mm (#107)

基础信息

化学式
K2AlCl5
Alex-ID
agm003472271
元素数
3
位点数
8
空间群
I4mm (#107)
晶系
tetragonal
体积
245.01
ų
晶胞参数 a
7.3441
Å
晶胞参数 b
7.3440
Å
晶胞参数 c
6.8995
Å
α 角
122.16
°
β 角
122.16
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
K2AlCl5
K
2.00 · 25.0%
Al
1.00 · 12.5%
Cl
5.00 · 62.5%

能量与稳定性

凸包上方能量
0.0569
eV/atom
形成能
-2.1272
eV/atom
校正后总能量
-29.2369
eV
原始总能量
-29.2369
eV

电子结构

间接带隙
4.3240
eV
直接带隙
4.3240
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_193_spg107

分解产物

KAlCl4 KCl

计算时间

2022-03-23 11:09:13.627015

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: agm003472271).

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 agm003472271
data_agm003472271
_cell_length_a     7.34406
_cell_length_b     7.34399
_cell_length_c     6.89951
_cell_angle_alpha  122.15507
_cell_angle_beta   122.15545
_cell_angle_gamma  89.99882
_cell_volume       245.00978
_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 0.25336 0.75335 0.50671 1.00000
  K2 K 0.75335 0.25336 0.50671 1.00000
  Al1 Al 0.96604 0.96604 0.93209 1.00000
  Cl1 Cl 0.80284 0.23545 0.03832 1.00000
  Cl2 Cl 0.23549 0.23549 0.03835 1.00000
  Cl3 Cl 0.80281 0.80281 0.03827 1.00000
  Cl4 Cl 0.23545 0.80283 0.03831 1.00000
  Cl5 Cl 0.72766 0.72767 0.45526 1.00000
获取直接链接