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KSIO6

Alexandria ALEX

Alex-ID: agm067977751 · 空间群: P1 (#1)

基础信息

化学式
KSIO6
Alex-ID
agm067977751
元素数
4
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
159.36
ų
晶胞参数 a
5.0605
Å
晶胞参数 b
5.3835
Å
晶胞参数 c
6.3382
Å
α 角
112.30
°
β 角
93.64
°
γ 角
90.14
°

组成

元素组成(原子分数)
组成信息
化学式
KSIO6
K
1.00 · 11.1%
S
1.00 · 11.1%
I
1.00 · 11.1%
O
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0175
eV/atom
形成能
-1.6440
eV/atom
校正后总能量
-51.3246
eV
原始总能量
-46.4474
eV

电子结构

间接带隙
3.1527
eV
直接带隙
3.1527
eV
费米能级态密度
0.0000
总磁矩
-0.0003
μB

其他信息

原型 ID

ABCD6_83_spg5

分解产物

K2S2O7 I2O5

计算时间

2024-12-23 04:35:32

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: agm067977751).

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 agm067977751
data_agm067977751
_cell_length_a     5.06045
_cell_length_b     5.38351
_cell_length_c     6.33815
_cell_angle_alpha  112.30281
_cell_angle_beta   93.64059
_cell_angle_gamma  90.14185
_cell_volume       159.36448
_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 0.17261 0.24322 0.14630 1.00000
  S1 S 0.64975 0.66637 0.03338 1.00000
  I1 I 0.74962 0.06291 0.56806 1.00000
  O1 O 0.65692 0.36072 0.92851 1.00000
  O2 O 0.09712 0.10512 0.64969 1.00000
  O3 O 0.76056 0.78931 0.88907 1.00000
  O4 O 0.38433 0.74739 0.10460 1.00000
  O5 O 0.68846 0.29048 0.42604 1.00000
  O6 O 0.84063 0.73449 0.25434 1.00000
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