La6Ge2PS3

Alexandria ALEX

Alex-ID: agm004595089 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

La6Ge2PS3

Alex-ID

agm004595089

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

333.40

Å³

晶胞参数 a

4.2995

晶胞参数 b

8.5374

晶胞参数 c

9.5571

α 角

102.41

β 角

103.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

La6Ge2PS3

6.00 · 50.0%

2.00 · 16.7%

1.00 · 8.3%

3.00 · 25.0%

能量与稳定性

凸包上方能量

0.0241

eV/atom

形成能

-1.8083

eV/atom

校正后总能量

-78.2913

原始总能量

-76.3009

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.8643

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

La4GeS3 La2PS LaGe

计算时间

2022-07-02 05:55:34.085840

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: agm004595089).

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 agm004595089
data_agm004595089
_cell_length_a     4.29954
_cell_length_b     8.53739
_cell_length_c     9.55713
_cell_angle_alpha  102.41107
_cell_angle_beta   102.99930
_cell_angle_gamma  90.00000
_cell_volume       333.40284
_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 0.33484 0.91848 0.66967 1.00000
  La2 La 0.66589 0.58365 0.33178 1.00000
  La3 La 0.66516 0.08152 0.33033 1.00000
  La4 La 0.00022 0.24536 0.00043 1.00000
  La5 La 0.99978 0.75464 0.99957 1.00000
  La6 La 0.33411 0.41635 0.66822 1.00000
  Ge1 Ge 0.83426 0.66902 0.66852 1.00000
  Ge2 Ge 0.16574 0.33098 0.33148 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.83400 0.16630 0.66799 1.00000
  S3 S 0.16600 0.83370 0.33201 1.00000

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