Na4Hg3Sb

Alexandria ALEX

Alex-ID: agm005994616 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Na4Hg3Sb

Alex-ID

agm005994616

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

209.11

Å³

晶胞参数 a

4.8391

晶胞参数 b

4.8389

晶胞参数 c

9.5749

α 角

104.92

β 角

104.64

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Na4Hg3Sb

4.00 · 50.0%

3.00 · 37.5%

1.00 · 12.5%

能量与稳定性

凸包上方能量

0.0775

eV/atom

形成能

-0.2171

eV/atom

校正后总能量

-12.2181

原始总能量

-12.2181

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.7541

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4_344_spg139

分解产物

NaHg2 Na4HgSb2 Na3Sb

计算时间

2023-09-30 12:26:50.949999

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: agm005994616).

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 agm005994616
data_agm005994616
_cell_length_a     4.83912
_cell_length_b     4.83890
_cell_length_c     9.57486
_cell_angle_alpha  104.91763
_cell_angle_beta   104.63731
_cell_angle_gamma  90.00000
_cell_volume       209.10927
_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 0.37837 0.37833 0.75673 1.00000
  Na2 Na 0.62163 0.62167 0.24327 1.00000
  Na3 Na 0.12165 0.12198 0.24329 1.00000
  Na4 Na 0.87835 0.87802 0.75671 1.00000
  Hg1 Hg 0.00000 0.50000 0.00000 1.00000
  Hg2 Hg 0.75301 0.25109 0.50602 1.00000
  Hg3 Hg 0.24699 0.74891 0.49398 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000

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