Lu4SiSe3

Alexandria ALEX

Alex-ID: agm002242514 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Lu4SiSe3

Alex-ID

agm002242514

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

181.90

Å³

晶胞参数 a

5.6516

晶胞参数 b

5.6521

晶胞参数 c

6.9574

α 角

66.03

β 角

66.03

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Lu4SiSe3

1.00 · 12.5%

4.00 · 50.0%

3.00 · 37.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.4866

eV/atom

校正后总能量

-45.8719

原始总能量

-45.8719

电子结构

间接带隙

0.0000

直接带隙

0.0165

费米能级态密度

2.0931

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4_3_spg139

分解产物

Lu4SiSe3

计算时间

2023-03-29 19:10:47.356640

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: agm002242514).

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 agm002242514
data_agm002242514
_cell_length_a     5.65162
_cell_length_b     5.65211
_cell_length_c     6.95742
_cell_angle_alpha  66.02713
_cell_angle_beta   66.03462
_cell_angle_gamma  90.00354
_cell_volume       181.90347
_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
  Si1 Si 0.00265 0.00251 0.99726 1.00000
  Lu1 Lu 0.24231 0.24210 0.51799 1.00000
  Lu2 Lu 0.76300 0.76285 0.47662 1.00000
  Lu3 Lu 0.00272 0.50245 0.99723 1.00000
  Lu4 Lu 0.50263 0.00254 0.99721 1.00000
  Se1 Se 0.50264 0.50246 0.99729 1.00000
  Se2 Se 0.75263 0.25251 0.49731 1.00000
  Se3 Se 0.25266 0.75249 0.49721 1.00000

获取直接链接