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K3PmPr2O6

Alexandria ALEX

Alex-ID: agm033423892 · 空间群: C2/m (#12)

基础信息

化学式
K3PmPr2O6
Alex-ID
agm033423892
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
219.41
ų
晶胞参数 a
8.4334
Å
晶胞参数 b
8.4334
Å
晶胞参数 c
7.5978
Å
α 角
74.05
°
β 角
74.05
°
γ 角
25.03
°

组成

元素组成(原子分数)
组成信息
化学式
K3PmPr2O6
K
3.00 · 25.0%
Pm
1.00 · 8.3%
Pr
2.00 · 16.7%
O
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0010
eV/atom
形成能
-2.9475
eV/atom
校正后总能量
-82.7437
eV
原始总能量
-78.5300
eV

电子结构

间接带隙
3.6865
eV
直接带隙
3.7291
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_125_spg2

分解产物

KPrO2 KPmO2

计算时间

2024-11-18 05:33:42.547270

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: agm033423892).

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 agm033423892
data_agm033423892
_cell_length_a     8.43338
_cell_length_b     8.43338
_cell_length_c     7.59784
_cell_angle_alpha  74.04666
_cell_angle_beta   74.04666
_cell_angle_gamma  25.03353
_cell_volume       219.40825
_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 0.83424 0.83424 0.33365 1.00000
  K3 K 0.16576 0.16576 0.66635 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.83392 0.83392 0.83174 1.00000
  Pr2 Pr 0.16608 0.16608 0.16826 1.00000
  O1 O 0.34809 0.34809 0.61251 1.00000
  O2 O 0.67907 0.67907 0.94862 1.00000
  O3 O 0.65191 0.65191 0.38749 1.00000
  O4 O 0.01190 0.01190 0.28638 1.00000
  O5 O 0.98810 0.98810 0.71362 1.00000
  O6 O 0.32093 0.32093 0.05138 1.00000
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