Ba4Si2Ge(S4I)2

Alexandria ALEX

Alex-ID: agm010768601 · 空间群: Pmn2_1 (#31)

Alexandria Database API

基础信息

化学式

Ba4Si2Ge(S4I)2

Alex-ID

agm010768601

元素数

位点数

空间群

Pmn2_1 (#31)

晶系

orthorhombic

体积

1,061.00

Å³

晶胞参数 a

9.4586

晶胞参数 b

9.3716

晶胞参数 c

11.9695

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ba4Si2Ge(S4I)2

8.00 · 23.5%

4.00 · 11.8%

2.00 · 5.9%

16.00 · 47.1%

4.00 · 11.8%

能量与稳定性

凸包上方能量

0.0174

eV/atom

形成能

-1.7060

eV/atom

校正后总能量

-176.5517

原始总能量

-165.9363

电子结构

间接带隙

2.5210

直接带隙

2.5284

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D4E8_8_spg31

分解产物

GeS BaI2 SiS2 Ba2SiS4

计算时间

2024-12-20 13:18:01

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: agm010768601).

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 agm010768601
data_agm010768601
_cell_length_a     9.45860
_cell_length_b     9.37159
_cell_length_c     11.96948
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1060.99998
_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
  Ba1 Ba 0.88587 0.73711 0.08830 1.00000
  Ba2 Ba 0.59891 0.25801 0.56878 1.00000
  Ba3 Ba 0.09891 0.24199 0.43122 1.00000
  Ba4 Ba 0.38587 0.76289 0.91170 1.00000
  Ba5 Ba 0.09891 0.75801 0.43122 1.00000
  Ba6 Ba 0.38587 0.23711 0.91170 1.00000
  Ba7 Ba 0.88587 0.26289 0.08830 1.00000
  Ba8 Ba 0.59891 0.74199 0.56878 1.00000
  Si1 Si 0.69002 0.50000 0.85026 1.00000
  Si2 Si 0.81429 0.50000 0.34787 1.00000
  Si3 Si 0.31429 0.00000 0.65213 1.00000
  Si4 Si 0.19002 0.00000 0.14974 1.00000
  Ge1 Ge 0.97958 0.50000 0.73420 1.00000
  Ge2 Ge 0.47958 0.00000 0.26580 1.00000
  S1 S 0.81910 0.68107 0.80554 1.00000
  S2 S 0.71969 0.29982 0.31741 1.00000
  S3 S 0.21969 0.20018 0.68259 1.00000
  S4 S 0.31910 0.81893 0.19446 1.00000
  S5 S 0.21969 0.79982 0.68259 1.00000
  S6 S 0.31910 0.18107 0.19446 1.00000
  S7 S 0.81910 0.31893 0.80554 1.00000
  S8 S 0.71969 0.70018 0.31741 1.00000
  S9 S 0.63707 0.50000 0.02114 1.00000
  S10 S 0.86412 0.50000 0.52852 1.00000
  S11 S 0.36412 0.00000 0.47148 1.00000
  S12 S 0.13707 0.00000 0.97886 1.00000
  S13 S 0.00201 0.00000 0.24675 1.00000
  S14 S 0.51121 0.00000 0.74273 1.00000
  S15 S 0.01121 0.50000 0.25727 1.00000
  S16 S 0.50201 0.50000 0.75325 1.00000
  I1 I 0.13900 0.50000 0.96837 1.00000
  I2 I 0.36682 0.50000 0.43523 1.00000
  I3 I 0.86682 0.00000 0.56477 1.00000
  I4 I 0.63900 0.00000 0.03163 1.00000

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