La3SbS5Br2

Alexandria ALEX

Alex-ID: agm020024484 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

La3SbS5Br2

Alex-ID

agm020024484

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

585.49

Å³

晶胞参数 a

11.8195

晶胞参数 b

11.8195

晶胞参数 c

7.2316

α 角

81.84

β 角

81.84

γ 角

35.88

组成

元素组成（原子分数）

组成信息

化学式

La3SbS5Br2

6.00 · 27.3%

2.00 · 9.1%

10.00 · 45.5%

4.00 · 18.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.0304

eV/atom

校正后总能量

-130.4440

原始总能量

-123.8094

电子结构

间接带隙

2.2785

直接带隙

2.3497

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D5_16_spg9

分解产物

La3SbS5Br2

计算时间

2024-10-02 08:35:47.131616

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: agm020024484).

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 agm020024484
data_agm020024484
_cell_length_a     11.81945
_cell_length_b     11.81945
_cell_length_c     7.23157
_cell_angle_alpha  81.83792
_cell_angle_beta   81.83792
_cell_angle_gamma  35.88166
_cell_volume       585.48834
_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 0.30517 0.69633 0.49782 1.00000
  La2 La 0.69633 0.30517 0.99782 1.00000
  La3 La 0.55117 0.15240 0.49241 1.00000
  La4 La 0.15240 0.55117 0.99241 1.00000
  La5 La 0.44829 0.85632 0.84395 1.00000
  La6 La 0.85632 0.44829 0.34395 1.00000
  Sb1 Sb 0.39253 0.00404 0.27587 1.00000
  Sb2 Sb 0.00404 0.39253 0.77587 1.00000
  S1 S 0.47144 0.37738 0.74640 1.00000
  S2 S 0.37738 0.47144 0.24640 1.00000
  S3 S 0.52615 0.63669 0.17868 1.00000
  S4 S 0.63669 0.52615 0.67868 1.00000
  S5 S 0.32808 0.20777 0.82464 1.00000
  S6 S 0.20777 0.32808 0.32464 1.00000
  S7 S 0.65516 0.81161 0.48907 1.00000
  S8 S 0.81161 0.65516 0.98907 1.00000
  S9 S 0.19239 0.04817 0.52260 1.00000
  S10 S 0.04817 0.19239 0.02260 1.00000
  Br1 Br 0.75238 0.97767 0.11006 1.00000
  Br2 Br 0.97767 0.75238 0.61006 1.00000
  Br3 Br 0.87331 0.11425 0.38028 1.00000
  Br4 Br 0.11425 0.87331 0.88028 1.00000

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