Ac14(Hg2N)3

Alexandria ALEX

Alex-ID: agm005714745 · 空间群: P3 (#143)

Alexandria Database API

基础信息

化学式

Ac14(Hg2N)3

Alex-ID

agm005714745

元素数

位点数

空间群

P3 (#143)

晶系

trigonal

体积

808.07

Å³

晶胞参数 a

6.6847

晶胞参数 b

11.8146

晶胞参数 c

11.8146

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

Ac14(Hg2N)3

14.00 · 60.9%

6.00 · 26.1%

3.00 · 13.0%

能量与稳定性

凸包上方能量

0.0294

eV/atom

形成能

-0.5504

eV/atom

校正后总能量

-96.1997

原始总能量

-96.1997

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

23.7802

总磁矩

-0.0001

μB

其他信息

原型 ID

A3B6C14_1_spg143

分解产物

Ac3HgN AcHg Ac

计算时间

2023-06-30 04:25:32.438823

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: agm005714745).

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 agm005714745
data_agm005714745
_cell_length_a     6.68465
_cell_length_b     11.81464
_cell_length_c     11.81464
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       808.07208
_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 0.95512 0.09115 0.22762 1.00000
  Ac2 Ac 0.95512 0.77238 0.86353 1.00000
  Ac3 Ac 0.95512 0.13647 0.90885 1.00000
  Ac4 Ac 0.45633 0.23817 0.43882 1.00000
  Ac5 Ac 0.45633 0.56118 0.79936 1.00000
  Ac6 Ac 0.45633 0.20064 0.76182 1.00000
  Ac7 Ac 0.47697 0.00000 0.00000 1.00000
  Ac8 Ac 0.98040 0.33333 0.66667 1.00000
  Ac9 Ac 0.71123 0.75248 0.20325 1.00000
  Ac10 Ac 0.71123 0.79675 0.54922 1.00000
  Ac11 Ac 0.71123 0.45078 0.24752 1.00000
  Ac12 Ac 0.24212 0.58130 0.46554 1.00000
  Ac13 Ac 0.24212 0.53446 0.11575 1.00000
  Ac14 Ac 0.24212 0.88425 0.41870 1.00000
  Hg1 Hg 0.26069 0.81749 0.10983 1.00000
  Hg2 Hg 0.26069 0.89017 0.70765 1.00000
  Hg3 Hg 0.26069 0.29235 0.18251 1.00000
  Hg4 Hg 0.76959 0.51419 0.55326 1.00000
  Hg5 Hg 0.76959 0.44674 0.96093 1.00000
  Hg6 Hg 0.76959 0.03907 0.48581 1.00000
  N1 N 0.85224 0.00000 0.00000 1.00000
  N2 N 0.35385 0.33333 0.66667 1.00000
  N3 N 0.49426 0.66667 0.33333 1.00000

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