Na2Hg3I8

Alexandria ALEX

Alex-ID: agm005647891 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Na2Hg3I8

Alex-ID

agm005647891

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

1,375.24

Å³

晶胞参数 a

8.3223

晶胞参数 b

10.6816

晶胞参数 c

17.0656

α 角

99.36

β 角

90.00

γ 角

112.93

组成

元素组成（原子分数）

组成信息

化学式

Na2Hg3I8

4.00 · 15.4%

6.00 · 23.1%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.0455

eV/atom

形成能

-0.5329

eV/atom

校正后总能量

-46.0995

原始总能量

-46.0995

电子结构

间接带隙

2.0505

直接带隙

2.0834

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C8_523_spg15

分解产物

HgI2 NaI

计算时间

2023-06-16 07:20:54.988751

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: agm005647891).

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 agm005647891
data_agm005647891
_cell_length_a     8.32235
_cell_length_b     10.68161
_cell_length_c     17.06555
_cell_angle_alpha  99.36411
_cell_angle_beta   90.00000
_cell_angle_gamma  112.92738
_cell_volume       1375.23526
_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
  Na1 Na 0.09194 0.47807 0.87072 1.00000
  Na2 Na 0.61388 0.52193 0.62928 1.00000
  Na3 Na 0.90806 0.52193 0.12928 1.00000
  Na4 Na 0.38612 0.47807 0.37072 1.00000
  Hg1 Hg 0.98272 1.00000 0.25000 1.00000
  Hg2 Hg 0.01728 0.00000 0.75000 1.00000
  Hg3 Hg 0.13191 0.40036 0.62514 1.00000
  Hg4 Hg 0.73155 0.59964 0.87486 1.00000
  Hg5 Hg 0.86809 0.59964 0.37486 1.00000
  Hg6 Hg 0.26845 0.40036 0.12514 1.00000
  I1 I 0.29777 0.61037 0.04376 1.00000
  I2 I 0.68740 0.38963 0.45624 1.00000
  I3 I 0.70223 0.38963 0.95624 1.00000
  I4 I 0.31260 0.61037 0.54376 1.00000
  I5 I 0.52311 0.35727 0.20536 1.00000
  I6 I 0.16584 0.64273 0.29464 1.00000
  I7 I 0.47689 0.64273 0.79464 1.00000
  I8 I 0.83416 0.35727 0.70536 1.00000
  I9 I 0.92067 0.22148 0.13087 1.00000
  I10 I 0.69918 0.77852 0.36913 1.00000
  I11 I 0.08675 0.18057 0.88484 1.00000
  I12 I 0.90618 0.81943 0.61516 1.00000
  I13 I 0.91325 0.81943 0.11516 1.00000
  I14 I 0.09382 0.18057 0.38484 1.00000
  I15 I 0.30082 0.22148 0.63087 1.00000
  I16 I 0.07933 0.77852 0.86913 1.00000

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