Mn2Tl5S6

Alexandria ALEX

Alex-ID: agm005673490 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Mn2Tl5S6

Alex-ID

agm005673490

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

745.70

Å³

晶胞参数 a

7.2713

晶胞参数 b

7.2713

晶胞参数 c

16.5373

α 角

80.56

β 角

80.56

γ 角

60.30

组成

元素组成（原子分数）

组成信息

化学式

Mn2Tl5S6

4.00 · 15.4%

10.00 · 38.5%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.0540

eV/atom

形成能

-0.7044

eV/atom

校正后总能量

-128.1839

原始总能量

-120.2223

电子结构

间接带隙

0.0000

直接带隙

0.0677

费米能级态密度

5.3242

总磁矩

10.0012

μB

其他信息

原型 ID

A2B5C6_4_spg15

分解产物

Mn2TlS4 Tl2S

计算时间

2023-06-21 02:49:53.807097

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: agm005673490).

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 agm005673490
data_agm005673490
_cell_length_a     7.27128
_cell_length_b     7.27129
_cell_length_c     16.53732
_cell_angle_alpha  80.55580
_cell_angle_beta   80.55579
_cell_angle_gamma  60.30118
_cell_volume       745.70099
_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 0.37870 0.07819 0.56708 1.00000
  Mn2 Mn 0.92181 0.62130 0.93292 1.00000
  Mn3 Mn 0.62130 0.92181 0.43292 1.00000
  Mn4 Mn 0.07819 0.37870 0.06708 1.00000
  Tl1 Tl 0.68327 0.19794 0.99981 1.00000
  Tl2 Tl 0.80206 0.31673 0.50019 1.00000
  Tl3 Tl 0.31673 0.80206 0.00019 1.00000
  Tl4 Tl 0.19794 0.68327 0.49981 1.00000
  Tl5 Tl 0.76585 0.92412 0.71957 1.00000
  Tl6 Tl 0.07588 0.23415 0.78043 1.00000
  Tl7 Tl 0.23415 0.07588 0.28043 1.00000
  Tl8 Tl 0.92412 0.76585 0.21957 1.00000
  Tl9 Tl 0.37621 0.62379 0.75000 1.00000
  Tl10 Tl 0.62379 0.37621 0.25000 1.00000
  S1 S 0.12592 0.01063 0.62795 1.00000
  S2 S 0.98937 0.87408 0.87205 1.00000
  S3 S 0.87408 0.98937 0.37205 1.00000
  S4 S 0.01063 0.12592 0.12795 1.00000
  S5 S 0.37564 0.29767 0.64354 1.00000
  S6 S 0.70233 0.62436 0.85646 1.00000
  S7 S 0.62436 0.70233 0.35646 1.00000
  S8 S 0.29767 0.37564 0.14354 1.00000
  S9 S 0.68561 0.78290 0.55977 1.00000
  S10 S 0.21710 0.31439 0.94023 1.00000
  S11 S 0.31439 0.21710 0.44023 1.00000
  S12 S 0.78290 0.68561 0.05977 1.00000

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