KBaInSi2O7

Alexandria ALEX

Alex-ID: agm010909119 · 空间群: Cmm2 (#35)

Alexandria Database API

基础信息

化学式

KBaInSi2O7

Alex-ID

agm010909119

元素数

位点数

空间群

Cmm2 (#35)

晶系

orthorhombic

体积

393.20

Å³

晶胞参数 a

8.3333

晶胞参数 b

8.3333

晶胞参数 c

5.6623

α 角

90.00

β 角

90.00

γ 角

90.25

组成

元素组成（原子分数）

组成信息

化学式

KBaInSi2O7

2.00 · 8.3%

4.00 · 16.7%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0126

eV/atom

形成能

-2.9192

eV/atom

校正后总能量

-172.7573

原始总能量

-162.9252

电子结构

间接带隙

3.0899

直接带隙

3.1620

费米能级态密度

0.0000

总磁矩

0.1955

μB

其他信息

原型 ID

ABCD2E7_106_spg35

分解产物

K2SiO3 BaSiO3 In2O3 K5In3(SiO3)7

计算时间

2025-02-06 06:53:25

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: agm010909119).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010909119
data_agm010909119
_cell_length_a     8.33327
_cell_length_b     8.33327
_cell_length_c     5.66227
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.25121
_cell_volume       393.20375
_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 0.84171 0.84171 0.48883 1.00000
  K2 K 0.15829 0.15829 0.48883 1.00000
  Ba1 Ba 0.33682 0.66318 0.51052 1.00000
  Ba2 Ba 0.66318 0.33682 0.51052 1.00000
  In1 In 0.00000 0.50000 0.00045 1.00000
  In2 In 0.50000 0.00000 0.00045 1.00000
  Si1 Si 0.63493 0.63493 0.04679 1.00000
  Si2 Si 0.13589 0.86411 0.95292 1.00000
  Si3 Si 0.36507 0.36507 0.04679 1.00000
  Si4 Si 0.86411 0.13589 0.95292 1.00000
  O1 O 0.63884 0.63884 0.76360 1.00000
  O2 O 0.15569 0.84431 0.23299 1.00000
  O3 O 0.36116 0.36116 0.76360 1.00000
  O4 O 0.84431 0.15569 0.23299 1.00000
  O5 O 0.00000 0.00000 0.87579 1.00000
  O6 O 0.50000 0.50000 0.14969 1.00000
  O7 O 0.91916 0.30288 0.81002 1.00000
  O8 O 0.42322 0.19909 0.18559 1.00000
  O9 O 0.08084 0.69712 0.81002 1.00000
  O10 O 0.57678 0.80091 0.18559 1.00000
  O11 O 0.80091 0.57678 0.18559 1.00000
  O12 O 0.30288 0.91916 0.81002 1.00000
  O13 O 0.19909 0.42322 0.18559 1.00000
  O14 O 0.69712 0.08084 0.81002 1.00000

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