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KAsClO2

Alexandria ALEX

Alex-ID: agm005010259 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
KAsClO2
Alex-ID
agm005010259
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
228.13
ų
晶胞参数 a
4.1154
Å
晶胞参数 b
7.9193
Å
晶胞参数 c
7.9423
Å
α 角
118.20
°
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
KAsClO2
K
2.00 · 20.0%
As
2.00 · 20.0%
Cl
2.00 · 20.0%
O
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.2275
eV/atom
形成能
-1.6323
eV/atom
校正后总能量
-50.1671
eV
原始总能量
-47.3580
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0089
eV
费米能级态密度
5.0701
总磁矩
0.7281
μB

其他信息

原型 ID

ABCD2_1916_spg11

分解产物

K7As11O31 KAs4ClO6 K3As2Cl9 KCl

计算时间

2022-07-04 21:00:35.373486

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: agm005010259).

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 agm005010259
data_agm005010259
_cell_length_a     4.11541
_cell_length_b     7.91931
_cell_length_c     7.94226
_cell_angle_alpha  118.19556
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.13305
_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 0.25000 0.72488 0.99915 1.00000
  K2 K 0.75000 0.27512 0.00085 1.00000
  As1 As 0.25000 0.61323 0.44276 1.00000
  As2 As 0.75000 0.38677 0.55724 1.00000
  Cl1 Cl 0.25000 0.95757 0.74674 1.00000
  Cl2 Cl 0.75000 0.04243 0.25326 1.00000
  O1 O 0.75000 0.57537 0.47843 1.00000
  O2 O 0.25000 0.42463 0.52157 1.00000
  O3 O 0.75000 0.47742 0.79809 1.00000
  O4 O 0.25000 0.52258 0.20191 1.00000
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