导航

HEAS Data Platform · 材料科学计算数据库

K2Mn(AsO3)2

Alexandria ALEX

Alex-ID: agm004571971 · 空间群: C2/m (#12)

基础信息

化学式
K2Mn(AsO3)2
Alex-ID
agm004571971
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
175.01
ų
晶胞参数 a
5.8737
Å
晶胞参数 b
5.8689
Å
晶胞参数 c
6.8453
Å
α 角
116.53
°
β 角
90.00
°
γ 角
120.03
°

组成

元素组成(原子分数)
组成信息
化学式
K2Mn(AsO3)2
K
2.00 · 18.2%
Mn
1.00 · 9.1%
As
2.00 · 18.2%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0722
eV/atom
形成能
-1.9075
eV/atom
校正后总能量
-71.4044
eV
原始总能量
-65.5098
eV

电子结构

间接带隙
1.5307
eV
直接带隙
2.2913
eV
费米能级态密度
0.0000
总磁矩
5.0000
μB

其他信息

原型 ID

AB2C2D6_0_spg12

分解产物

K4As2O7 KAsO2 K4Mn7(AsO4)6 MnO

计算时间

2022-06-24 15:28:00.218535

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: agm004571971).

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 agm004571971
data_agm004571971
_cell_length_a     5.87365
_cell_length_b     5.86889
_cell_length_c     6.84527
_cell_angle_alpha  116.52973
_cell_angle_beta   90.00000
_cell_angle_gamma  120.02686
_cell_volume       175.01294
_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 0.70898 0.41796 0.18716 1.00000
  K2 K 0.29102 0.58204 0.81284 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  As1 As 0.95261 0.90522 0.79206 1.00000
  As2 As 0.04739 0.09478 0.20794 1.00000
  O1 O 0.75621 0.51242 0.63942 1.00000
  O2 O 0.21124 0.93489 0.24395 1.00000
  O3 O 0.27635 0.06511 0.75605 1.00000
  O4 O 0.78876 0.06511 0.75605 1.00000
  O5 O 0.72365 0.93489 0.24395 1.00000
  O6 O 0.24379 0.48758 0.36058 1.00000
获取直接链接