Ac6Hg3N2

Alexandria ALEX

Alex-ID: agm003348948 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Ac6Hg3N2

Alex-ID

agm003348948

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

356.80

Å³

晶胞参数 a

5.2598

晶胞参数 b

5.2598

晶胞参数 c

13.4226

α 角

101.30

β 角

101.30

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ac6Hg3N2

6.00 · 54.5%

3.00 · 27.3%

2.00 · 18.2%

能量与稳定性

凸包上方能量

0.0571

eV/atom

形成能

-0.6666

eV/atom

校正后总能量

-48.9704

原始总能量

-48.9704

电子结构

间接带隙

0.0000

直接带隙

0.0063

费米能级态密度

12.7580

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C6_179_spg139

分解产物

Ac2HgN Ac3HgN AcHg

计算时间

2022-02-02 18:31:50.228848

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: agm003348948).

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 agm003348948
data_agm003348948
_cell_length_a     5.25976
_cell_length_b     5.25976
_cell_length_c     13.42259
_cell_angle_alpha  101.29903
_cell_angle_beta   101.29903
_cell_angle_gamma  90.00000
_cell_volume       356.79755
_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
  Ac1 Ac 0.08483 0.58483 0.16965 1.00000
  Ac2 Ac 0.58483 0.08483 0.16965 1.00000
  Ac3 Ac 0.91517 0.41517 0.83035 1.00000
  Ac4 Ac 0.41517 0.91517 0.83035 1.00000
  Ac5 Ac 0.69889 0.69888 0.39777 1.00000
  Ac6 Ac 0.30111 0.30112 0.60223 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.82848 0.82848 0.65696 1.00000
  Hg3 Hg 0.17152 0.17152 0.34304 1.00000
  N1 N 0.39367 0.39367 0.78733 1.00000
  N2 N 0.60633 0.60633 0.21267 1.00000

获取直接链接