La9In(GeSe7)3

Alexandria ALEX

Alex-ID: agm021010190 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

La9In(GeSe7)3

Alex-ID

agm021010190

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

1,879.42

Å³

晶胞参数 a

12.4690

晶胞参数 b

12.4690

晶胞参数 c

12.4690

α 角

97.79

β 角

97.79

γ 角

97.79

组成

元素组成（原子分数）

组成信息

化学式

La9In(GeSe7)3

18.00 · 26.5%

2.00 · 2.9%

6.00 · 8.8%

42.00 · 61.8%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.4809

eV/atom

校正后总能量

-369.2441

原始总能量

-369.2441

电子结构

间接带隙

1.2894

直接带隙

1.4160

费米能级态密度

-0.0029

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C9D21_0_spg146

分解产物

La9In(GeSe7)3

计算时间

2024-10-12 19:44:35.872353

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: agm021010190).

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 agm021010190
data_agm021010190
_cell_length_a     12.46900
_cell_length_b     12.46900
_cell_length_c     12.46900
_cell_angle_alpha  97.79360
_cell_angle_beta   97.79360
_cell_angle_gamma  97.79360
_cell_volume       1879.41777
_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 0.34052 0.11270 0.97658 1.00000
  La2 La 0.01736 0.78274 0.65514 1.00000
  La3 La 0.66755 0.44619 0.32626 1.00000
  La4 La 0.44619 0.32626 0.66755 1.00000
  La5 La 0.11270 0.97658 0.34052 1.00000
  La6 La 0.78274 0.65514 0.01736 1.00000
  La7 La 0.65514 0.01736 0.78274 1.00000
  La8 La 0.32626 0.66755 0.44619 1.00000
  La9 La 0.97658 0.34052 0.11270 1.00000
  La10 La 0.44528 0.67899 0.80851 1.00000
  La11 La 0.11984 0.35039 0.48272 1.00000
  La12 La 0.79253 0.01276 0.13423 1.00000
  La13 La 0.35039 0.48272 0.11984 1.00000
  La14 La 0.01276 0.13423 0.79253 1.00000
  La15 La 0.67899 0.80851 0.44528 1.00000
  La16 La 0.13423 0.79253 0.01276 1.00000
  La17 La 0.80851 0.44528 0.67899 1.00000
  La18 La 0.48272 0.11984 0.35039 1.00000
  In1 In 0.23544 0.23544 0.23544 1.00000
  In2 In 0.73562 0.73562 0.73562 1.00000
  Ge1 Ge 0.95323 0.61592 0.28708 1.00000
  Ge2 Ge 0.61592 0.28708 0.95323 1.00000
  Ge3 Ge 0.28708 0.95323 0.61592 1.00000
  Ge4 Ge 0.45053 0.78751 0.11859 1.00000
  Ge5 Ge 0.11859 0.45053 0.78751 1.00000
  Ge6 Ge 0.78751 0.11859 0.45053 1.00000
  Se1 Se 0.51117 0.60636 0.33882 1.00000
  Se2 Se 0.17781 0.27187 0.02145 1.00000
  Se3 Se 0.84235 0.92908 0.67773 1.00000
  Se4 Se 0.27187 0.02145 0.17781 1.00000
  Se5 Se 0.92908 0.67773 0.84235 1.00000
  Se6 Se 0.60636 0.33882 0.51117 1.00000
  Se7 Se 0.67773 0.84235 0.92908 1.00000
  Se8 Se 0.33882 0.51117 0.60636 1.00000
  Se9 Se 0.02145 0.17781 0.27187 1.00000
  Se10 Se 0.95964 0.86455 0.13117 1.00000
  Se11 Se 0.63437 0.54431 0.79434 1.00000
  Se12 Se 0.29265 0.20141 0.45374 1.00000
  Se13 Se 0.20141 0.45374 0.29265 1.00000
  Se14 Se 0.86455 0.13117 0.95964 1.00000
  Se15 Se 0.54431 0.79434 0.63437 1.00000
  Se16 Se 0.79434 0.63437 0.54431 1.00000
  Se17 Se 0.45374 0.29265 0.20141 1.00000
  Se18 Se 0.13117 0.95964 0.86455 1.00000
  Se19 Se 0.74028 0.41423 0.08497 1.00000
  Se20 Se 0.41423 0.08497 0.74028 1.00000
  Se21 Se 0.08497 0.74028 0.41423 1.00000
  Se22 Se 0.58328 0.91553 0.24099 1.00000
  Se23 Se 0.24099 0.58328 0.91553 1.00000
  Se24 Se 0.91553 0.24099 0.58328 1.00000
  Se25 Se 0.91786 0.43870 0.34213 1.00000
  Se26 Se 0.58564 0.10719 0.00510 1.00000
  Se27 Se 0.26122 0.77342 0.66723 1.00000
  Se28 Se 0.77342 0.66723 0.26122 1.00000
  Se29 Se 0.43870 0.34213 0.91786 1.00000
  Se30 Se 0.10719 0.00510 0.58564 1.00000
  Se31 Se 0.00510 0.58564 0.10719 1.00000
  Se32 Se 0.66723 0.26122 0.77342 1.00000
  Se33 Se 0.34213 0.91786 0.43870 1.00000
  Se34 Se 0.37385 0.86096 0.96209 1.00000
  Se35 Se 0.04269 0.52643 0.63155 1.00000
  Se36 Se 0.71761 0.19295 0.29154 1.00000
  Se37 Se 0.52643 0.63155 0.04269 1.00000
  Se38 Se 0.19295 0.29154 0.71761 1.00000
  Se39 Se 0.86096 0.96209 0.37385 1.00000
  Se40 Se 0.29154 0.71761 0.19295 1.00000
  Se41 Se 0.96209 0.37385 0.86096 1.00000
  Se42 Se 0.63155 0.04269 0.52643 1.00000

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