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ThS3Br5

Alexandria ALEX

Alex-ID: agm072278552 · 空间群: P1 (#1)

基础信息

化学式
ThS3Br5
Alex-ID
agm072278552
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
361.15
ų
晶胞参数 a
4.9634
Å
晶胞参数 b
4.9281
Å
晶胞参数 c
15.4357
Å
α 角
105.41
°
β 角
83.12
°
γ 角
89.86
°

组成

元素组成(原子分数)
组成信息
化学式
ThS3Br5
Th
1.00 · 11.1%
S
3.00 · 33.3%
Br
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1398
eV/atom
形成能
-1.0199
eV/atom
校正后总能量
-37.3486
eV
原始总能量
-35.3582
eV

电子结构

间接带隙
0.4580
eV
直接带隙
0.7477
eV
费米能级态密度
-0.1052
总磁矩
1.0037
μB

其他信息

原型 ID

AB3C5_1118_spg1

分解产物

S5Br2 ThBr4 S8Br

计算时间

2024-09-25 01:12:10.985214

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: agm072278552).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm072278552
data_agm072278552
_cell_length_a     4.96343
_cell_length_b     4.92814
_cell_length_c     15.43569
_cell_angle_alpha  105.40633
_cell_angle_beta   83.12372
_cell_angle_gamma  89.85879
_cell_volume       361.14650
_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 0.01005 0.00084 0.00086 1.00000
  S1 S 0.14347 0.08165 0.49080 1.00000
  S2 S 0.84162 0.39228 0.49994 1.00000
  S3 S 0.23844 0.94724 0.36097 1.00000
  Br1 Br 0.72486 0.57464 0.64663 1.00000
  Br2 Br 0.05355 0.40414 0.88441 1.00000
  Br3 Br 0.96682 0.59789 0.11697 1.00000
  Br4 Br 0.55358 0.90418 0.88406 1.00000
  Br5 Br 0.46760 0.09714 0.11536 1.00000
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