La6Ge3S2I

Alexandria ALEX

Alex-ID: agm004595071 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

La6Ge3S2I

Alex-ID

agm004595071

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

358.27

Å³

晶胞参数 a

4.4013

晶胞参数 b

8.7666

晶胞参数 c

9.7538

α 角

101.95

β 角

103.04

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

La6Ge3S2I

6.00 · 50.0%

3.00 · 25.0%

2.00 · 16.7%

1.00 · 8.3%

能量与稳定性

凸包上方能量

0.0491

eV/atom

形成能

-1.4549

eV/atom

校正后总能量

-70.6808

原始总能量

-69.3539

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.6619

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_43_spg12

分解产物

LaGe La2GeI2 La4GeS3 La4Ge3

计算时间

2022-06-29 21:58:04.322669

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: agm004595071).

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 agm004595071
data_agm004595071
_cell_length_a     4.40134
_cell_length_b     8.76664
_cell_length_c     9.75383
_cell_angle_alpha  101.94672
_cell_angle_beta   103.03941
_cell_angle_gamma  90.00000
_cell_volume       358.27444
_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
  La1 La 0.32371 0.91095 0.64742 1.00000
  La2 La 0.66696 0.58523 0.33391 1.00000
  La3 La 0.67629 0.08905 0.35258 1.00000
  La4 La 0.00283 0.27415 0.00566 1.00000
  La5 La 0.99717 0.72585 0.99434 1.00000
  La6 La 0.33304 0.41477 0.66609 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.83748 0.16701 0.67496 1.00000
  Ge3 Ge 0.16252 0.83299 0.32504 1.00000
  S1 S 0.83122 0.66420 0.66244 1.00000
  S2 S 0.16878 0.33580 0.33756 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000

获取直接链接