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KCe(SeO4)2

Alexandria ALEX

Alex-ID: agm077635009 · 空间群: C2/m (#12)

基础信息

化学式
KCe(SeO4)2
Alex-ID
agm077635009
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
199.68
ų
晶胞参数 a
5.7204
Å
晶胞参数 b
5.7204
Å
晶胞参数 c
7.0893
Å
α 角
73.01
°
β 角
106.99
°
γ 角
113.25
°

组成

元素组成(原子分数)
组成信息
化学式
KCe(SeO4)2
K
1.00 · 8.3%
Ce
1.00 · 8.3%
Se
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0816
eV/atom
形成能
-1.9474
eV/atom
校正后总能量
-77.0515
eV
原始总能量
-71.4332
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
8.0260
总磁矩
1.0015
μB

其他信息

原型 ID

ABC2D8_14_spg1

分解产物

Ce(SeO3)2 CeO2 K2Se2O7 CeSeO5

计算时间

2025-01-09 23:51:24

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: agm077635009).

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 agm077635009
data_agm077635009
_cell_length_a     5.72038
_cell_length_b     5.72038
_cell_length_c     7.08932
_cell_angle_alpha  73.01096
_cell_angle_beta   106.98904
_cell_angle_gamma  113.24630
_cell_volume       199.67564
_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
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.71484 0.28516 0.66875 1.00000
  Se2 Se 0.28516 0.71484 0.33125 1.00000
  O1 O 0.58219 0.84021 0.27333 1.00000
  O2 O 0.41781 0.15979 0.72667 1.00000
  O3 O 0.84021 0.58219 0.72667 1.00000
  O4 O 0.15979 0.41781 0.27333 1.00000
  O5 O 0.89943 0.10057 0.79411 1.00000
  O6 O 0.10057 0.89943 0.20589 1.00000
  O7 O 0.29692 0.70308 0.57256 1.00000
  O8 O 0.70308 0.29692 0.42744 1.00000
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