Na3(HgBi2)2

Alexandria ALEX

Alex-ID: agm005659317 · 空间群: Cccm (#66)

Alexandria Database API

基础信息

化学式

Na3(HgBi2)2

Alex-ID

agm005659317

元素数

位点数

空间群

Cccm (#66)

晶系

orthorhombic

体积

528.83

Å³

晶胞参数 a

6.7327

晶胞参数 b

9.6383

晶胞参数 c

9.6383

α 角

57.73

β 角

90.01

γ 角

90.01

组成

元素组成（原子分数）

组成信息

化学式

Na3(HgBi2)2

6.00 · 33.3%

4.00 · 22.2%

8.00 · 44.4%

能量与稳定性

凸包上方能量

0.0554

eV/atom

形成能

-0.1512

eV/atom

校正后总能量

-43.1266

原始总能量

-43.1266

电子结构

间接带隙

0.0000

直接带隙

0.0006

费米能级态密度

9.4967

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C4_520_spg66

分解产物

Na2Hg2Bi Bi NaBi

计算时间

2023-06-30 20:37:33.150423

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: agm005659317).

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 agm005659317
data_agm005659317
_cell_length_a     6.73268
_cell_length_b     9.63830
_cell_length_c     9.63830
_cell_angle_alpha  57.72873
_cell_angle_beta   90.00650
_cell_angle_gamma  90.00651
_cell_volume       528.83168
_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 0.74987 0.17126 0.17119 1.00000
  Na2 Na 0.75013 0.82881 0.82874 1.00000
  Na3 Na 0.25013 0.82874 0.82881 1.00000
  Na4 Na 0.24987 0.17119 0.17126 1.00000
  Na5 Na 0.25000 0.50009 0.49991 1.00000
  Na6 Na 0.75000 0.49991 0.50009 1.00000
  Hg1 Hg 0.50046 0.15805 0.49515 1.00000
  Hg2 Hg 0.99954 0.50485 0.84195 1.00000
  Hg3 Hg 0.49954 0.84195 0.50485 1.00000
  Hg4 Hg 0.00046 0.49515 0.15805 1.00000
  Bi1 Bi 0.50000 0.83269 0.18088 1.00000
  Bi2 Bi 1.00000 0.81912 0.16731 1.00000
  Bi3 Bi 0.50000 0.16731 0.81912 1.00000
  Bi4 Bi 0.00000 0.18088 0.83269 1.00000
  Bi5 Bi 0.00037 0.16366 0.50856 1.00000
  Bi6 Bi 0.49963 0.49144 0.83634 1.00000
  Bi7 Bi 0.99963 0.83634 0.49144 1.00000
  Bi8 Bi 0.50037 0.50856 0.16366 1.00000

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