Cs5Th2Se4Br9

Alexandria ALEX

Alex-ID: agm010914540 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Cs5Th2Se4Br9

Alex-ID

agm010914540

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

821.46

Å³

晶胞参数 a

11.4780

晶胞参数 b

11.4780

晶胞参数 c

11.4780

α 角

139.22

β 角

121.77

γ 角

73.51

组成

元素组成（原子分数）

组成信息

化学式

Cs5Th2Se4Br9

5.00 · 25.0%

2.00 · 10.0%

4.00 · 20.0%

9.00 · 45.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.6483

eV/atom

校正后总能量

-81.1117

原始总能量

-81.1117

电子结构

间接带隙

1.9935

直接带隙

2.0005

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C5D9_0_spg71

分解产物

Cs5Th2Se4Br9

计算时间

2025-02-06 13:41:36

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: agm010914540).

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 agm010914540
data_agm010914540
_cell_length_a     11.47802
_cell_length_b     11.47802
_cell_length_c     11.47802
_cell_angle_alpha  139.22077
_cell_angle_beta   121.77469
_cell_angle_gamma  73.51214
_cell_volume       821.45924
_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
  Cs1 Cs 0.57117 0.34303 0.22815 1.00000
  Cs2 Cs 0.42883 0.65697 0.77185 1.00000
  Cs3 Cs 0.88512 0.65697 0.22815 1.00000
  Cs4 Cs 0.11488 0.34303 0.77185 1.00000
  Cs5 Cs 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.10883 0.10883 1.00000 1.00000
  Th2 Th 0.89117 0.89117 0.00000 1.00000
  Se1 Se 0.89369 0.75864 0.65233 1.00000
  Se2 Se 0.10631 0.75864 0.86494 1.00000
  Se3 Se 0.89369 0.24136 0.13506 1.00000
  Se4 Se 0.10631 0.24136 0.34767 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.22173 0.47288 0.25115 1.00000
  Br3 Br 0.77827 0.02942 0.25115 1.00000
  Br4 Br 0.77827 0.52712 0.74885 1.00000
  Br5 Br 0.22173 0.97058 0.74885 1.00000
  Br6 Br 0.40316 0.14058 0.26259 1.00000
  Br7 Br 0.59684 0.85942 0.73741 1.00000
  Br8 Br 0.12201 0.85942 0.26259 1.00000
  Br9 Br 0.87799 0.14058 0.73741 1.00000

获取直接链接