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Mg2Tl3SnS6

Alexandria ALEX

Alex-ID: agm004635268 · 空间群: C2/m (#12)

基础信息

化学式
Mg2Tl3SnS6
Alex-ID
agm004635268
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
277.76
ų
晶胞参数 a
6.7202
Å
晶胞参数 b
6.7202
Å
晶胞参数 c
7.4528
Å
α 角
98.67
°
β 角
98.67
°
γ 角
120.05
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2Tl3SnS6
Mg
2.00 · 16.7%
Tl
3.00 · 25.0%
Sn
1.00 · 8.3%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0592
eV/atom
形成能
-1.0011
eV/atom
校正后总能量
-51.0687
eV
原始总能量
-47.0880
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.6524
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

SnS2 Tl4SnS4 Tl2S5 MgS

计算时间

2022-06-27 20:44:32.064986

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: agm004635268).

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 agm004635268
data_agm004635268
_cell_length_a     6.72017
_cell_length_b     6.72017
_cell_length_c     7.45281
_cell_angle_alpha  98.67271
_cell_angle_beta   98.67271
_cell_angle_gamma  120.04679
_cell_volume       277.76012
_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
  Mg1 Mg 0.33442 0.66558 0.00000 1.00000
  Mg2 Mg 0.66558 0.33442 0.00000 1.00000
  Tl1 Tl 0.16930 0.83070 0.50000 1.00000
  Tl2 Tl 0.83070 0.16930 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.93374 0.60593 0.80663 1.00000
  S2 S 0.73800 0.73800 0.19978 1.00000
  S3 S 0.06626 0.39407 0.19337 1.00000
  S4 S 0.60593 0.93374 0.80663 1.00000
  S5 S 0.26200 0.26200 0.80022 1.00000
  S6 S 0.39407 0.06626 0.19337 1.00000
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