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K2PmSeO6

Alexandria ALEX

Alex-ID: agm004964005 · 空间群: P-3m1 (#164)

基础信息

化学式
K2PmSeO6
Alex-ID
agm004964005
元素数
4
位点数
10
空间群
P-3m1 (#164)
晶系
trigonal
体积
203.32
ų
晶胞参数 a
5.9176
Å
晶胞参数 b
6.2987
Å
晶胞参数 c
6.2987
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
K2PmSeO6
K
2.00 · 20.0%
Pm
1.00 · 10.0%
Se
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.3593
eV/atom
形成能
-1.9118
eV/atom
校正后总能量
-59.3125
eV
原始总能量
-55.0987
eV

电子结构

间接带隙
0.2128
eV
直接带隙
0.2522
eV
费米能级态密度
1.6058
总磁矩
1.0442
μB

其他信息

原型 ID

ABC2D6_442_spg164

分解产物

PmO2 K2SeO4

计算时间

2022-07-30 11:12:40.835872

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: agm004964005).

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 agm004964005
data_agm004964005
_cell_length_a     5.91758
_cell_length_b     6.29867
_cell_length_c     6.29867
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.31643
_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 0.08645 0.33333 0.66667 1.00000
  K2 K 0.91355 0.66667 0.33333 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  O1 O 0.81508 0.13523 0.27045 1.00000
  O2 O 0.81508 0.13523 0.86477 1.00000
  O3 O 0.81508 0.72955 0.86477 1.00000
  O4 O 0.18492 0.86477 0.13523 1.00000
  O5 O 0.18492 0.27045 0.13523 1.00000
  O6 O 0.18492 0.86477 0.72955 1.00000
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