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KZr2Cl8

Alexandria ALEX

Alex-ID: agm003523975 · 空间群: C2/m (#12)

基础信息

化学式
KZr2Cl8
Alex-ID
agm003523975
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
410.68
ų
晶胞参数 a
8.2211
Å
晶胞参数 b
7.9389
Å
晶胞参数 c
7.9389
Å
α 角
55.98
°
β 角
75.03
°
γ 角
75.03
°

组成

元素组成(原子分数)
组成信息
化学式
KZr2Cl8
K
1.00 · 9.1%
Zr
2.00 · 18.2%
Cl
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1645
eV/atom
形成能
-2.0977
eV/atom
校正后总能量
-51.3042
eV
原始总能量
-51.3042
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
7.8367
总磁矩
1.0263
μB

其他信息

原型 ID

AB2C8_311_spg12

分解产物

ZrCl3 K2ZrCl6 ZrCl4

计算时间

2022-03-14 02:14:18.980346

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: agm003523975).

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 agm003523975
data_agm003523975
_cell_length_a     8.22113
_cell_length_b     7.93886
_cell_length_c     7.93886
_cell_angle_alpha  55.98136
_cell_angle_beta   75.02952
_cell_angle_gamma  75.02952
_cell_volume       410.67561
_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
  Zr1 Zr 0.69094 0.79328 0.79328 1.00000
  Zr2 Zr 0.30906 0.20672 0.20672 1.00000
  Cl1 Cl 0.21168 0.37059 0.88419 1.00000
  Cl2 Cl 0.78832 0.11581 0.62941 1.00000
  Cl3 Cl 0.38634 0.83000 0.83000 1.00000
  Cl4 Cl 0.61366 0.17000 0.17000 1.00000
  Cl5 Cl 0.21168 0.88419 0.37059 1.00000
  Cl6 Cl 0.78832 0.62941 0.11581 1.00000
  Cl7 Cl 0.80688 0.61717 0.61717 1.00000
  Cl8 Cl 0.19312 0.38283 0.38283 1.00000
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