Hg3B(HS)3

Alexandria ALEX

Alex-ID: agm080596364 · 空间群: P2_13 (#198)

Alexandria Database API

基础信息

化学式

Hg3B(HS)3

Alex-ID

agm080596364

元素数

位点数

空间群

P2_13 (#198)

晶系

cubic

体积

1,184.38

Å³

晶胞参数 a

10.5803

晶胞参数 b

10.5803

晶胞参数 c

10.5803

α 角

90.00

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

Hg3B(HS)3

12.00 · 30.0%

4.00 · 10.0%

12.00 · 30.0%

能量与稳定性

凸包上方能量

0.0251

eV/atom

形成能

-0.3961

eV/atom

校正后总能量

-135.2916

原始总能量

-127.3300

电子结构

间接带隙

1.7980

直接带隙

1.8844

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3D3_23_spg198

分解产物

H2S B2S3 Hg

计算时间

2025-02-24 11:09:21

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: agm080596364).

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 agm080596364
data_agm080596364
_cell_length_a     10.58028
_cell_length_b     10.58028
_cell_length_c     10.58028
_cell_angle_alpha  89.99817
_cell_angle_beta   89.99817
_cell_angle_gamma  89.99817
_cell_volume       1184.38169
_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 0.30512 0.55145 0.36890 1.00000
  Hg2 Hg 0.19453 0.05152 0.63129 1.00000
  Hg3 Hg 0.69460 0.94830 0.86835 1.00000
  Hg4 Hg 0.80466 0.44889 0.13125 1.00000
  Hg5 Hg 0.05152 0.63129 0.19453 1.00000
  Hg6 Hg 0.55145 0.36890 0.30512 1.00000
  Hg7 Hg 0.44889 0.13125 0.80466 1.00000
  Hg8 Hg 0.94830 0.86835 0.69460 1.00000
  Hg9 Hg 0.13125 0.80466 0.44889 1.00000
  Hg10 Hg 0.86835 0.69460 0.94830 1.00000
  Hg11 Hg 0.63129 0.19453 0.05152 1.00000
  Hg12 Hg 0.36890 0.30512 0.55145 1.00000
  B1 B 0.95715 0.45671 0.54299 1.00000
  B2 B 0.54299 0.95715 0.45671 1.00000
  B3 B 0.04286 0.04286 0.04286 1.00000
  B4 B 0.45671 0.54299 0.95715 1.00000
  H1 H 0.64723 0.58947 0.84272 1.00000
  H2 H 0.85195 0.08856 0.15703 1.00000
  H3 H 0.35165 0.91142 0.34318 1.00000
  H4 H 0.14830 0.41100 0.65672 1.00000
  H5 H 0.08856 0.15703 0.85195 1.00000
  H6 H 0.58947 0.84272 0.64723 1.00000
  H7 H 0.41100 0.65672 0.14830 1.00000
  H8 H 0.91142 0.34318 0.35165 1.00000
  H9 H 0.65672 0.14830 0.41100 1.00000
  H10 H 0.34318 0.35165 0.91142 1.00000
  H11 H 0.15703 0.85195 0.08856 1.00000
  H12 H 0.84272 0.64723 0.58947 1.00000
  S1 S 0.05339 0.49470 0.67926 1.00000
  S2 S 0.44622 0.99557 0.32090 1.00000
  S3 S 0.94672 0.00458 0.17916 1.00000
  S4 S 0.55274 0.50519 0.82067 1.00000
  S5 S 0.99557 0.32090 0.44622 1.00000
  S6 S 0.49470 0.67926 0.05339 1.00000
  S7 S 0.50519 0.82067 0.55274 1.00000
  S8 S 0.00458 0.17916 0.94672 1.00000
  S9 S 0.82067 0.55274 0.50519 1.00000
  S10 S 0.17916 0.94672 0.00458 1.00000
  S11 S 0.32090 0.44622 0.99557 1.00000
  S12 S 0.67926 0.05339 0.49470 1.00000

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