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K3Pr2NdO6

Alexandria ALEX

Alex-ID: agm034188887 · 空间群: C2/m (#12)

基础信息

化学式
K3Pr2NdO6
Alex-ID
agm034188887
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
220.97
ų
晶胞参数 a
8.4480
Å
晶胞参数 b
8.4480
Å
晶胞参数 c
7.6102
Å
α 角
74.17
°
β 角
105.83
°
γ 角
154.93
°

组成

元素组成(原子分数)
组成信息
化学式
K3Pr2NdO6
K
3.00 · 25.0%
Pr
2.00 · 16.7%
Nd
1.00 · 8.3%
O
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0002
eV/atom
形成能
-2.9354
eV/atom
校正后总能量
-82.6208
eV
原始总能量
-78.4070
eV

电子结构

间接带隙
3.6766
eV
直接带隙
3.7076
eV
费米能级态密度
0.0000
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C3D6_401_spg1

分解产物

KPrO2 KNdO2

计算时间

2025-03-12 09:23:50

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: agm034188887).

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 agm034188887
data_agm034188887
_cell_length_a     8.44795
_cell_length_b     8.44795
_cell_length_c     7.61020
_cell_angle_alpha  74.16997
_cell_angle_beta   105.83003
_cell_angle_gamma  154.92936
_cell_volume       220.97233
_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 0.50000 0.50000 0.00000 1.00000
  K2 K 0.83373 0.16627 0.66643 1.00000
  K3 K 0.16627 0.83373 0.33357 1.00000
  Pr1 Pr 0.83367 0.16633 0.16738 1.00000
  Pr2 Pr 0.16633 0.83367 0.83262 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  O1 O 0.34708 0.65292 0.38578 1.00000
  O2 O 0.67924 0.32076 0.05135 1.00000
  O3 O 0.65292 0.34708 0.61422 1.00000
  O4 O 0.01234 0.98766 0.71572 1.00000
  O5 O 0.98766 0.01234 0.28428 1.00000
  O6 O 0.32076 0.67924 0.94865 1.00000
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