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Sn3HgAsSe

Alexandria ALEX

Alex-ID: agm005033014 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
Sn3HgAsSe
Alex-ID
agm005033014
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
356.94
ų
晶胞参数 a
4.0561
Å
晶胞参数 b
8.3312
Å
晶胞参数 c
10.6925
Å
α 角
98.93
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sn3HgAsSe
Sn
6.00 · 50.0%
Hg
2.00 · 16.7%
As
2.00 · 16.7%
Se
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1123
eV/atom
形成能
-0.0708
eV/atom
校正后总能量
-41.8688
eV
原始总能量
-41.8688
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
4.4102
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_418_spg11

分解产物

SnSe Sn Sn4As3 Hg

计算时间

2022-07-05 12:12:14.501448

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: agm005033014).

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 agm005033014
data_agm005033014
_cell_length_a     4.05612
_cell_length_b     8.33118
_cell_length_c     10.69249
_cell_angle_alpha  98.92929
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       356.94428
_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 0.75000 0.91280 0.09969 1.00000
  Sn2 Sn 0.25000 0.08720 0.90031 1.00000
  Sn3 Sn 0.25000 0.80355 0.54311 1.00000
  Sn4 Sn 0.75000 0.19645 0.45689 1.00000
  Sn5 Sn 0.75000 0.48487 0.17639 1.00000
  Sn6 Sn 0.25000 0.51513 0.82361 1.00000
  Hg1 Hg 0.25000 0.20682 0.22165 1.00000
  Hg2 Hg 0.75000 0.79318 0.77835 1.00000
  As1 As 0.25000 0.67266 0.07100 1.00000
  As2 As 0.75000 0.32734 0.92900 1.00000
  Se1 Se 0.25000 0.13145 0.63149 1.00000
  Se2 Se 0.75000 0.86855 0.36851 1.00000
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