Ba2Ga2GeS7

Alexandria ALEX

Alex-ID: agm032176407 · 空间群: P-42_1m (#113)

Alexandria Database API

基础信息

化学式

Ba2Ga2GeS7

Alex-ID

agm032176407

元素数

位点数

空间群

P-42_1m (#113)

晶系

tetragonal

体积

666.14

Å³

晶胞参数 a

9.9692

晶胞参数 b

9.9692

晶胞参数 c

6.7026

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

Ba2Ga2GeS7

4.00 · 16.7%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0235

eV/atom

形成能

-1.5333

eV/atom

校正后总能量

-123.6254

原始总能量

-114.3370

电子结构

间接带隙

1.6519

直接带隙

1.6519

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D7_2_spg18

分解产物

BaGeS3 Ba(GaS2)2

计算时间

2024-11-03 04:02:13.964327

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: agm032176407).

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 agm032176407
data_agm032176407
_cell_length_a     9.96922
_cell_length_b     9.96922
_cell_length_c     6.70262
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       666.14169
_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 0.65613 0.84387 0.01407 1.00000
  Ba2 Ba 0.15613 0.65613 0.98593 1.00000
  Ba3 Ba 0.34387 0.15613 0.01407 1.00000
  Ba4 Ba 0.84387 0.34387 0.98593 1.00000
  Ga1 Ga 0.14281 0.35719 0.48255 1.00000
  Ga2 Ga 0.64281 0.14281 0.51745 1.00000
  Ga3 Ga 0.85719 0.64281 0.48255 1.00000
  Ga4 Ga 0.35719 0.85719 0.51745 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Ge2 Ge 0.00000 0.00000 0.50000 1.00000
  S1 S 0.14376 0.35624 0.80983 1.00000
  S2 S 0.64376 0.14376 0.19017 1.00000
  S3 S 0.85624 0.64376 0.80983 1.00000
  S4 S 0.35624 0.85624 0.19017 1.00000
  S5 S 0.50000 0.00000 0.68119 1.00000
  S6 S 0.00000 0.50000 0.31881 1.00000
  S7 S 0.57672 0.33736 0.70244 1.00000
  S8 S 0.07672 0.16264 0.29756 1.00000
  S9 S 0.42328 0.66264 0.70244 1.00000
  S10 S 0.92328 0.83736 0.29756 1.00000
  S11 S 0.66264 0.57672 0.29756 1.00000
  S12 S 0.16264 0.92328 0.70244 1.00000
  S13 S 0.33736 0.42328 0.29756 1.00000
  S14 S 0.83736 0.07672 0.70244 1.00000

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