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SnHgS

Alexandria ALEX

Alex-ID: agm005608751 · 空间群: P2_1/m (#11)

基础信息

化学式
SnHgS
Alex-ID
agm005608751
元素数
3
位点数
6
空间群
P2_1/m (#11)
晶系
monoclinic
体积
180.44
ų
晶胞参数 a
3.9370
Å
晶胞参数 b
6.4153
Å
晶胞参数 c
7.9212
Å
α 角
115.59
°
β 角
90.03
°
γ 角
90.02
°

组成

元素组成(原子分数)
组成信息
化学式
SnHgS
Sn
2.00 · 33.3%
Hg
2.00 · 33.3%
S
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0677
eV/atom
形成能
-0.4509
eV/atom
校正后总能量
-19.6879
eV
原始总能量
-18.3610
eV

电子结构

间接带隙
0.5842
eV
直接带隙
0.8685
eV
费米能级态密度
-0.0208
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_2132_spg10

分解产物

Hg SnS

计算时间

2023-06-18 12:31:37.801102

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: agm005608751).

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 agm005608751
data_agm005608751
_cell_length_a     3.93697
_cell_length_b     6.41531
_cell_length_c     7.92118
_cell_angle_alpha  115.58897
_cell_angle_beta   90.03147
_cell_angle_gamma  90.01999
_cell_volume       180.44084
_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
  Sn1 Sn 0.24982 0.24375 0.99446 1.00000
  Sn2 Sn 0.75018 0.75625 0.00554 1.00000
  Hg1 Hg 0.25001 0.70935 0.62850 1.00000
  Hg2 Hg 0.74999 0.29065 0.37150 1.00000
  S1 S 0.74966 0.29986 0.79528 1.00000
  S2 S 0.25034 0.70014 0.20472 1.00000
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