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Ba(Na2Hg)6

Alexandria ALEX

Alex-ID: agm006126299 · 空间群: R-3 (#148)

基础信息

化学式
Ba(Na2Hg)6
Alex-ID
agm006126299
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
600.20
ų
晶胞参数 a
8.4509
Å
晶胞参数 b
8.4509
Å
晶胞参数 c
8.4509
Å
α 角
86.44
°
β 角
86.44
°
γ 角
86.44
°

组成

元素组成(原子分数)
组成信息
化学式
Ba(Na2Hg)6
Ba
1.00 · 5.3%
Na
12.00 · 63.2%
Hg
6.00 · 31.6%

能量与稳定性

凸包上方能量
0.0528
eV/atom
形成能
-0.1444
eV/atom
校正后总能量
-22.6599
eV
原始总能量
-22.6599
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0578
eV
费米能级态密度
8.3604
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C12_24_spg148

分解产物

Ba(NaHg2)2 Na8Hg3 BaHg

计算时间

2023-08-26 00:38:57.726762

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: agm006126299).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006126299
data_agm006126299
_cell_length_a     8.45092
_cell_length_b     8.45092
_cell_length_c     8.45092
_cell_angle_alpha  86.44442
_cell_angle_beta   86.44442
_cell_angle_gamma  86.44441
_cell_volume       600.20027
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.47653 0.18115 0.59976 1.00000
  Na2 Na 0.18115 0.59976 0.47653 1.00000
  Na3 Na 0.59976 0.47653 0.18115 1.00000
  Na4 Na 0.52347 0.81885 0.40024 1.00000
  Na5 Na 0.81885 0.40024 0.52347 1.00000
  Na6 Na 0.40024 0.52347 0.81885 1.00000
  Na7 Na 0.85556 0.90735 0.58453 1.00000
  Na8 Na 0.41547 0.14444 0.09265 1.00000
  Na9 Na 0.09265 0.41547 0.14444 1.00000
  Na10 Na 0.14444 0.09265 0.41547 1.00000
  Na11 Na 0.58453 0.85556 0.90735 1.00000
  Na12 Na 0.90735 0.58453 0.85556 1.00000
  Hg1 Hg 0.12734 0.29769 0.73969 1.00000
  Hg2 Hg 0.70231 0.26031 0.87266 1.00000
  Hg3 Hg 0.26031 0.87266 0.70231 1.00000
  Hg4 Hg 0.87266 0.70231 0.26031 1.00000
  Hg5 Hg 0.29769 0.73969 0.12734 1.00000
  Hg6 Hg 0.73969 0.12734 0.29769 1.00000
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