Na8Hg3O

Alexandria ALEX

Alex-ID: agm005963570 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式

Na8Hg3O

Alex-ID

agm005963570

元素数

位点数

空间群

P6_3mc (#186)

晶系

hexagonal

体积

657.94

Å³

晶胞参数 a

8.7340

晶胞参数 b

9.3265

晶胞参数 c

9.3265

α 角

120.00

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

Na8Hg3O

16.00 · 66.7%

6.00 · 25.0%

2.00 · 8.3%

能量与稳定性

凸包上方能量

0.0586

eV/atom

形成能

-0.4317

eV/atom

校正后总能量

-43.5474

原始总能量

-42.1428

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.4375

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C8_230_spg186

分解产物

Na3Hg2 Na8Hg3 Na2O

计算时间

2023-09-12 06:13:37

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: agm005963570).

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 agm005963570
data_agm005963570
_cell_length_a     8.73401
_cell_length_b     9.32652
_cell_length_c     9.32652
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00001
_cell_volume       657.93541
_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 0.01200 0.09953 0.54976 1.00000
  Na2 Na 0.01200 0.45024 0.90047 1.00000
  Na3 Na 0.01200 0.45024 0.54976 1.00000
  Na4 Na 0.51200 0.90047 0.45024 1.00000
  Na5 Na 0.51200 0.54976 0.09953 1.00000
  Na6 Na 0.51200 0.54976 0.45024 1.00000
  Na7 Na 0.80360 0.42839 0.21420 1.00000
  Na8 Na 0.80360 0.78580 0.57161 1.00000
  Na9 Na 0.80360 0.78580 0.21420 1.00000
  Na10 Na 0.30360 0.57161 0.78580 1.00000
  Na11 Na 0.30360 0.21420 0.42839 1.00000
  Na12 Na 0.30360 0.21420 0.78580 1.00000
  Na13 Na 0.65784 0.33333 0.66667 1.00000
  Na14 Na 0.15784 0.66667 0.33333 1.00000
  Na15 Na 0.94390 1.00000 1.00000 1.00000
  Na16 Na 0.44390 1.00000 1.00000 1.00000
  Hg1 Hg 0.68853 0.71030 0.85515 1.00000
  Hg2 Hg 0.68853 0.14485 0.28970 1.00000
  Hg3 Hg 0.68853 0.14485 0.85515 1.00000
  Hg4 Hg 0.18853 0.28970 0.14485 1.00000
  Hg5 Hg 0.18853 0.85515 0.71030 1.00000
  Hg6 Hg 0.18853 0.85515 0.14485 1.00000
  O1 O 0.15888 0.33333 0.66667 1.00000
  O2 O 0.65888 0.66667 0.33333 1.00000

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