In4Sn2Hg9

Alexandria ALEX

Alex-ID: agm005641966 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

In4Sn2Hg9

Alex-ID

agm005641966

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

801.04

Å³

晶胞参数 a

5.9390

晶胞参数 b

6.0367

晶胞参数 c

25.8647

α 角

69.16

β 角

74.26

γ 角

69.67

组成

元素组成（原子分数）

组成信息

化学式

In4Sn2Hg9

8.00 · 26.7%

4.00 · 13.3%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0715

eV/atom

形成能

0.0715

eV/atom

校正后总能量

-42.5208

原始总能量

-42.5208

电子结构

间接带隙

0.0000

直接带隙

0.0430

费米能级态密度

9.7863

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C9_134_spg2

分解产物

In Sn Hg

计算时间

2023-06-16 08:29:50.981844

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: agm005641966).

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 agm005641966
data_agm005641966
_cell_length_a     5.93900
_cell_length_b     6.03674
_cell_length_c     25.86474
_cell_angle_alpha  69.15642
_cell_angle_beta   74.26372
_cell_angle_gamma  69.67322
_cell_volume       801.04289
_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
  In1 In 0.29879 0.35747 0.00796 1.00000
  In2 In 0.39119 0.29366 0.49295 1.00000
  In3 In 0.70121 0.64253 0.99204 1.00000
  In4 In 0.29461 0.37608 0.14798 1.00000
  In5 In 0.60881 0.70634 0.50705 1.00000
  In6 In 0.62500 0.55705 0.35167 1.00000
  In7 In 0.37500 0.44295 0.64833 1.00000
  In8 In 0.70539 0.62392 0.85202 1.00000
  Sn1 Sn 0.04800 0.04975 0.29299 1.00000
  Sn2 Sn 0.15545 0.86264 0.18651 1.00000
  Sn3 Sn 0.95200 0.95025 0.70701 1.00000
  Sn4 Sn 0.84455 0.13736 0.81349 1.00000
  Hg1 Hg 0.81001 0.52461 0.69048 1.00000
  Hg2 Hg 0.27034 0.44007 0.78522 1.00000
  Hg3 Hg 0.41135 0.94702 0.75241 1.00000
  Hg4 Hg 0.18999 0.47539 0.30952 1.00000
  Hg5 Hg 0.72966 0.55993 0.21478 1.00000
  Hg6 Hg 0.58865 0.05298 0.24759 1.00000
  Hg7 Hg 0.54405 0.03455 0.38666 1.00000
  Hg8 Hg 0.95019 0.26930 0.44847 1.00000
  Hg9 Hg 0.10109 0.78285 0.41740 1.00000
  Hg10 Hg 0.62106 0.90854 0.09281 1.00000
  Hg11 Hg 0.16387 0.84818 0.04734 1.00000
  Hg12 Hg 0.84663 0.31036 0.10622 1.00000
  Hg13 Hg 0.45595 0.96545 0.61334 1.00000
  Hg14 Hg 0.04981 0.73070 0.55153 1.00000
  Hg15 Hg 0.89891 0.21715 0.58260 1.00000
  Hg16 Hg 0.37894 0.09146 0.90719 1.00000
  Hg17 Hg 0.83613 0.15182 0.95266 1.00000
  Hg18 Hg 0.15337 0.68964 0.89378 1.00000

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