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ThTl2(HS2)2

Alexandria ALEX

Alex-ID: agm006567004 · 空间群: P-1 (#2)

基础信息

化学式
ThTl2(HS2)2
Alex-ID
agm006567004
元素数
4
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
239.15
ų
晶胞参数 a
4.1476
Å
晶胞参数 b
7.4916
Å
晶胞参数 c
8.3616
Å
α 角
105.35
°
β 角
80.05
°
γ 角
106.26
°

组成

元素组成(原子分数)
组成信息
化学式
ThTl2(HS2)2
Th
1.00 · 11.1%
Tl
2.00 · 22.2%
H
2.00 · 22.2%
S
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0433
eV/atom
形成能
-1.1415
eV/atom
校正后总能量
-45.4176
eV
原始总能量
-42.7638
eV

电子结构

间接带隙
2.4221
eV
直接带隙
2.5388
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D4_250_spg2

分解产物

Th(TlS)4 H2S ThS2

计算时间

2024-02-27 05:14:04

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: agm006567004).

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 agm006567004
data_agm006567004
_cell_length_a     4.14765
_cell_length_b     7.49155
_cell_length_c     8.36155
_cell_angle_alpha  105.35154
_cell_angle_beta   80.04867
_cell_angle_gamma  106.25780
_cell_volume       239.15319
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.74540 0.55514 0.26685 1.00000
  Tl2 Tl 0.25460 0.44486 0.73315 1.00000
  H1 H 0.66449 0.14663 0.37625 1.00000
  H2 H 0.33551 0.85337 0.62375 1.00000
  S1 S 0.00049 0.21573 0.33789 1.00000
  S2 S 0.99951 0.78427 0.66211 1.00000
  S3 S 0.36832 0.76921 0.06149 1.00000
  S4 S 0.63168 0.23079 0.93851 1.00000
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