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K5AsO

Alexandria ALEX

Alex-ID: agm005789481 · 空间群: C2/c (#15)

基础信息

化学式
K5AsO
Alex-ID
agm005789481
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
488.23
ų
晶胞参数 a
7.0894
Å
晶胞参数 b
7.0894
Å
晶胞参数 c
11.3398
Å
α 角
94.47
°
β 角
107.90
°
γ 角
112.56
°

组成

元素组成(原子分数)
组成信息
化学式
K5AsO
K
10.00 · 71.4%
As
2.00 · 14.3%
O
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0604
eV/atom
形成能
-0.6738
eV/atom
校正后总能量
-39.6699
eV
原始总能量
-38.2653
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0312
eV
费米能级态密度
7.2130
总磁矩
-0.0023
μB

其他信息

原型 ID

ABC5_429_spg15

分解产物

K9O2 K3AsO4 K3As

计算时间

2023-07-17 15:05:18.148410

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: agm005789481).

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 agm005789481
data_agm005789481
_cell_length_a     7.08940
_cell_length_b     7.08940
_cell_length_c     11.33977
_cell_angle_alpha  94.47291
_cell_angle_beta   107.89619
_cell_angle_gamma  112.56474
_cell_volume       488.23238
_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 0.76210 0.03334 0.11987 1.00000
  K2 K 0.13305 0.79808 0.52821 1.00000
  K3 K 0.58652 0.35776 0.61987 1.00000
  K4 K 0.28697 0.03697 0.25000 1.00000
  K5 K 0.76987 0.60484 0.97179 1.00000
  K6 K 0.23013 0.39516 0.02821 1.00000
  K7 K 0.71303 0.96303 0.75000 1.00000
  K8 K 0.41348 0.64224 0.38013 1.00000
  K9 K 0.86695 0.20192 0.47179 1.00000
  K10 K 0.23790 0.96666 0.88013 1.00000
  As1 As 0.74648 0.49648 0.25000 1.00000
  As2 As 0.25352 0.50352 0.75000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.50000 0.00000 0.50000 1.00000
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