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HgS5Br3

Alexandria ALEX

Alex-ID: agm072575993 · 空间群: P1 (#1)

基础信息

化学式
HgS5Br3
Alex-ID
agm072575993
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
309.84
ų
晶胞参数 a
7.6217
Å
晶胞参数 b
4.6424
Å
晶胞参数 c
11.1671
Å
α 角
94.01
°
β 角
51.90
°
γ 角
90.35
°

组成

元素组成(原子分数)
组成信息
化学式
HgS5Br3
Hg
1.00 · 11.1%
S
5.00 · 55.6%
Br
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.0583
eV/atom
形成能
-0.4231
eV/atom
校正后总能量
-29.8247
eV
原始总能量
-26.5074
eV

电子结构

间接带隙
0.2533
eV
直接带隙
0.4033
eV
费米能级态密度
1.5302
总磁矩
1.0308
μB

其他信息

原型 ID

AB3C5_1153_spg1

分解产物

S5Br2 Hg(S3Br)2 HgBr2

计算时间

2024-09-25 01:23:00.327924

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: agm072575993).

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 agm072575993
data_agm072575993
_cell_length_a     7.62169
_cell_length_b     4.64239
_cell_length_c     11.16714
_cell_angle_alpha  94.00780
_cell_angle_beta   51.90212
_cell_angle_gamma  90.34609
_cell_volume       309.84024
_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
  Hg1 Hg 0.02184 0.68966 0.39523 1.00000
  S1 S 0.70107 0.10186 0.00311 1.00000
  S2 S 0.18906 0.13116 0.89638 1.00000
  S3 S 0.89597 0.20451 0.77910 1.00000
  S4 S 0.20445 0.04341 0.70532 1.00000
  S5 S 0.88069 0.34769 0.05091 1.00000
  Br1 Br 0.22130 0.63925 0.10785 1.00000
  Br2 Br 0.64100 0.67201 0.65389 1.00000
  Br3 Br 0.24470 0.17032 0.40830 1.00000
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