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K2PaSnO6

Alexandria ALEX

Alex-ID: agm004922652 · 空间群: Fm-3m (#225)

基础信息

化学式
K2PaSnO6
Alex-ID
agm004922652
元素数
4
位点数
10
空间群
Fm-3m (#225)
晶系
cubic
体积
154.90
ų
晶胞参数 a
6.0280
Å
晶胞参数 b
6.0280
Å
晶胞参数 c
6.0287
Å
α 角
60.00
°
β 角
60.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
K2PaSnO6
K
2.00 · 20.0%
Pa
1.00 · 10.0%
Sn
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0659
eV/atom
形成能
-2.6839
eV/atom
校正后总能量
-72.2937
eV
原始总能量
-68.0800
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
7.2590
总磁矩
1.0984
μB

其他信息

原型 ID

ABC2D6_1_spg225

分解产物

K2O3 K2Sn3O7 KO4 KPaO3

计算时间

2023-01-15 01:09:52.529337

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: agm004922652).

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 agm004922652
data_agm004922652
_cell_length_a     6.02798
_cell_length_b     6.02803
_cell_length_c     6.02871
_cell_angle_alpha  59.99972
_cell_angle_beta   60.00008
_cell_angle_gamma  89.99921
_cell_volume       154.90242
_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 0.24986 0.75009 0.50002 1.00000
  K2 K 0.75014 0.24991 0.49998 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  O1 O 0.25425 0.74569 0.00004 1.00000
  O2 O 0.74574 0.74576 0.00000 1.00000
  O3 O 0.25429 0.25425 0.49144 1.00000
  O4 O 0.74575 0.25431 0.99996 1.00000
  O5 O 0.25426 0.25424 1.00000 1.00000
  O6 O 0.74571 0.74575 0.50856 1.00000
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