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Mn(TlS)5

Alexandria ALEX

Alex-ID: agm003673412 · 空间群: C2/m (#12)

基础信息

化学式
Mn(TlS)5
Alex-ID
agm003673412
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
292.23
ų
晶胞参数 a
6.0370
Å
晶胞参数 b
7.3814
Å
晶胞参数 c
7.5376
Å
α 角
105.98
°
β 角
90.00
°
γ 角
114.14
°

组成

元素组成(原子分数)
组成信息
化学式
Mn(TlS)5
Mn
1.00 · 9.1%
Tl
5.00 · 45.5%
S
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.1247
eV/atom
形成能
-0.5662
eV/atom
校正后总能量
-47.8665
eV
原始总能量
-44.5492
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0074
eV
费米能级态密度
1.4324
总磁矩
3.4233
μB

其他信息

原型 ID

AB5C5_36_spg12

分解产物

Mn4TlS8 Tl2S Tl2S5

计算时间

2022-04-09 18:02:19.194602

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: agm003673412).

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 agm003673412
data_agm003673412
_cell_length_a     6.03701
_cell_length_b     7.38138
_cell_length_c     7.53760
_cell_angle_alpha  105.98368
_cell_angle_beta   90.00000
_cell_angle_gamma  114.13793
_cell_volume       292.23059
_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 0.00000 0.00000 1.00000
  Tl1 Tl 0.68397 0.36794 0.31394 1.00000
  Tl2 Tl 0.64916 0.29832 0.78783 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.35084 0.70168 0.21217 1.00000
  Tl5 Tl 0.31603 0.63206 0.68606 1.00000
  S1 S 0.85629 0.71259 0.11467 1.00000
  S2 S 0.88023 0.76045 0.70849 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.11977 0.23955 0.29151 1.00000
  S5 S 0.14371 0.28741 0.88533 1.00000
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