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K2Nd(AsO3)2

Alexandria ALEX

Alex-ID: agm004572011 · 空间群: C2/m (#12)

基础信息

化学式
K2Nd(AsO3)2
Alex-ID
agm004572011
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
201.09
ų
晶胞参数 a
6.1034
Å
晶胞参数 b
5.8644
Å
晶胞参数 c
7.3544
Å
α 角
112.44
°
β 角
90.00
°
γ 角
121.36
°

组成

元素组成(原子分数)
组成信息
化学式
K2Nd(AsO3)2
K
2.00 · 18.2%
Nd
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
0.1145
eV/atom
形成能
-2.2767
eV/atom
校正后总能量
-71.0687
eV
原始总能量
-66.8550
eV

电子结构

间接带隙
0.1284
eV
直接带隙
0.5207
eV
费米能级态密度
1.1779
总磁矩
1.0227
μB

其他信息

原型 ID

AB2C2D6_0_spg12

分解产物

KAsO2 NdAsO4 K3Nd(AsO3)2

计算时间

2022-06-24 14:08:38.480836

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: agm004572011).

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 agm004572011
data_agm004572011
_cell_length_a     6.10344
_cell_length_b     5.86437
_cell_length_c     7.35443
_cell_angle_alpha  112.43607
_cell_angle_beta   90.00000
_cell_angle_gamma  121.35797
_cell_volume       201.08580
_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 0.70674 0.41348 0.17260 1.00000
  K2 K 0.29326 0.58652 0.82740 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  As1 As 0.93875 0.87751 0.78364 1.00000
  As2 As 0.06125 0.12249 0.21636 1.00000
  O1 O 0.75697 0.51394 0.58261 1.00000
  O2 O 0.19757 0.93222 0.24575 1.00000
  O3 O 0.26535 0.06778 0.75425 1.00000
  O4 O 0.80243 0.06778 0.75425 1.00000
  O5 O 0.73465 0.93222 0.24575 1.00000
  O6 O 0.24303 0.48606 0.41739 1.00000
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