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Mn(TlS)2

Alexandria ALEX

Alex-ID: agm005844293 · 空间群: R-3m (#166)

基础信息

化学式
Mn(TlS)2
Alex-ID
agm005844293
元素数
3
位点数
5
空间群
R-3m (#166)
晶系
trigonal
体积
128.51
ų
晶胞参数 a
3.8221
Å
晶胞参数 b
3.8272
Å
晶胞参数 c
10.3697
Å
α 角
89.68
°
β 角
79.38
°
γ 角
60.04
°

组成

元素组成(原子分数)
组成信息
化学式
Mn(TlS)2
Mn
1.00 · 20.0%
Tl
2.00 · 40.0%
S
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.0408
eV/atom
形成能
-0.6525
eV/atom
校正后总能量
-25.4194
eV
原始总能量
-24.0925
eV

电子结构

间接带隙
0.0464
eV
直接带隙
0.3833
eV
费米能级态密度
0.5034
总磁矩
5.0036
μB

其他信息

原型 ID

AB2C2_2975_spg166

分解产物

Tl2S MnS

计算时间

2023-08-04 11:12:05.816651

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: agm005844293).

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 agm005844293
data_agm005844293
_cell_length_a     3.82207
_cell_length_b     3.82725
_cell_length_c     10.36971
_cell_angle_alpha  89.68322
_cell_angle_beta   79.38024
_cell_angle_gamma  60.04479
_cell_volume       128.50601
_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
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.54660 0.73176 0.17503 1.00000
  Tl2 Tl 0.45340 0.26824 0.82497 1.00000
  S1 S 0.75570 0.12483 0.36377 1.00000
  S2 S 0.24430 0.87517 0.63623 1.00000
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