Ba2LiGeS4

Alexandria ALEX

Alex-ID: agm004767321 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Ba2LiGeS4

Alex-ID

agm004767321

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

420.82

Å³

晶胞参数 a

5.4067

晶胞参数 b

7.2716

晶胞参数 c

11.8428

α 角

85.13

β 角

76.80

γ 角

68.17

组成

元素组成（原子分数）

组成信息

化学式

Ba2LiGeS4

4.00 · 25.0%

2.00 · 12.5%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.2240

eV/atom

形成能

-1.5760

eV/atom

校正后总能量

-78.9888

原始总能量

-73.6812

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.2558

总磁矩

0.0002

μB

其他信息

原型 ID

ABC2D4_370_spg70

分解产物

BaLi2GeS4 Ba2GeS4 BaS Ge

计算时间

2022-07-17 00:23:08.862457

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: agm004767321).

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 agm004767321
data_agm004767321
_cell_length_a     5.40674
_cell_length_b     7.27155
_cell_length_c     11.84282
_cell_angle_alpha  85.13173
_cell_angle_beta   76.80471
_cell_angle_gamma  68.17496
_cell_volume       420.82037
_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 0.17810 0.00000 0.64381 1.00000
  Ba2 Ba 0.82190 0.00000 0.35619 1.00000
  Ba3 Ba 0.57190 0.50000 0.85619 1.00000
  Ba4 Ba 0.92810 0.50000 0.14381 1.00000
  Li1 Li 0.75000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.25000 0.50000 0.50000 1.00000
  Ge2 Ge 0.50000 0.00000 0.00000 1.00000
  S1 S 0.30647 0.77707 0.11068 1.00000
  S2 S 0.19422 0.22293 0.88932 1.00000
  S3 S 0.91646 0.77707 0.88932 1.00000
  S4 S 0.58285 0.22293 0.11068 1.00000
  S5 S 0.44353 0.72293 0.38932 1.00000
  S6 S 0.55578 0.27707 0.61068 1.00000
  S7 S 0.83354 0.72293 0.61068 1.00000
  S8 S 0.16715 0.27707 0.38932 1.00000

获取直接链接