Th4B2Cl5

Alexandria ALEX

Alex-ID: agm005662779 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Th4B2Cl5

Alex-ID

agm005662779

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

270.21

Å³

晶胞参数 a

3.7023

晶胞参数 b

8.2825

晶胞参数 c

9.9110

α 角

114.70

β 角

100.76

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Th4B2Cl5

4.00 · 36.4%

2.00 · 18.2%

5.00 · 45.5%

能量与稳定性

凸包上方能量

0.0872

eV/atom

形成能

-1.5810

eV/atom

校正后总能量

-66.7045

原始总能量

-66.7045

电子结构

间接带隙

0.0000

直接带隙

0.0021

费米能级态密度

6.4668

总磁矩

0.0835

μB

其他信息

原型 ID

A2B4C5_178_spg71

分解产物

Th6BCl15 Th2BCl2 ThB4

计算时间

2023-06-21 10:44:53.754720

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: agm005662779).

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 agm005662779
data_agm005662779
_cell_length_a     3.70228
_cell_length_b     8.28253
_cell_length_c     9.91103
_cell_angle_alpha  114.69856
_cell_angle_beta   100.76467
_cell_angle_gamma  90.00000
_cell_volume       270.21370
_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
  Th1 Th 1.00000 0.29264 1.00000 1.00000
  Th2 Th 0.68176 0.68176 0.36353 1.00000
  Th3 Th 0.00000 0.70736 0.00000 1.00000
  Th4 Th 0.31824 0.31824 0.63647 1.00000
  B1 B 0.45340 0.45340 0.90680 1.00000
  B2 B 0.54660 0.54660 0.09320 1.00000
  Cl1 Cl 0.83322 0.05615 0.66645 1.00000
  Cl2 Cl 0.83322 0.61030 0.66645 1.00000
  Cl3 Cl 0.16678 0.38970 0.33355 1.00000
  Cl4 Cl 0.16678 0.94385 0.33355 1.00000
  Cl5 Cl 0.50000 0.00000 0.00000 1.00000

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