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KLaSeCl2O3

Alexandria ALEX

Alex-ID: agm010885546 · 空间群: P-1 (#2)

基础信息

化学式
KLaSeCl2O3
Alex-ID
agm010885546
元素数
5
位点数
16
空间群
P-1 (#2)
晶系
triclinic
体积
421.29
ų
晶胞参数 a
6.8138
Å
晶胞参数 b
7.4269
Å
晶胞参数 c
8.9645
Å
α 角
100.92
°
β 角
108.94
°
γ 角
85.78
°

组成

元素组成(原子分数)
组成信息
化学式
KLaSeCl2O3
K
2.00 · 12.5%
La
2.00 · 12.5%
Se
2.00 · 12.5%
Cl
4.00 · 25.0%
O
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.4212
eV/atom
校正后总能量
-92.5447
eV
原始总能量
-88.3309
eV

电子结构

间接带隙
4.3661
eV
直接带隙
4.3713
eV
费米能级态密度
0.0000
总磁矩
-0.0001
μB

其他信息

原型 ID

ABCD2E3_56_spg2

分解产物

La2(SeO3)3 K2LaCl5 KCl

计算时间

2024-12-04 03:40:19

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: agm010885546).

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 agm010885546
data_agm010885546
_cell_length_a     6.81381
_cell_length_b     7.42689
_cell_length_c     8.96454
_cell_angle_alpha  100.92333
_cell_angle_beta   108.93865
_cell_angle_gamma  85.77881
_cell_volume       421.28582
_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 0.71548 0.72673 0.59465 1.00000
  K2 K 0.28452 0.27327 0.40535 1.00000
  La1 La 0.65363 0.24908 0.03375 1.00000
  La2 La 0.34637 0.75092 0.96625 1.00000
  Se1 Se 0.87426 0.74168 0.08206 1.00000
  Se2 Se 0.12574 0.25832 0.91794 1.00000
  Cl1 Cl 0.75041 0.34453 0.36597 1.00000
  Cl2 Cl 0.24959 0.65547 0.63403 1.00000
  Cl3 Cl 0.37223 0.85083 0.28983 1.00000
  Cl4 Cl 0.62777 0.14917 0.71017 1.00000
  O1 O 0.68348 0.57295 0.00860 1.00000
  O2 O 0.31652 0.42705 0.99140 1.00000
  O3 O 0.69785 0.92392 0.05134 1.00000
  O4 O 0.30215 0.07608 0.94866 1.00000
  O5 O 0.02516 0.27201 0.07161 1.00000
  O6 O 0.97484 0.72799 0.92839 1.00000
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