导航

HEAS Data Platform · 材料科学计算数据库

Ac3Zn5Hg6

Alexandria ALEX

Alex-ID: agm005711684 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式
Ac3Zn5Hg6
Alex-ID
agm005711684
元素数
3
位点数
28
空间群
Pmmn (#59)
晶系
orthorhombic
体积
684.33
ų
晶胞参数 a
4.9011
Å
晶胞参数 b
9.5342
Å
晶胞参数 c
14.6451
Å
α 角
90.00
°
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
Ac3Zn5Hg6
Ac
6.00 · 21.4%
Zn
10.00 · 35.7%
Hg
12.00 · 42.9%

能量与稳定性

凸包上方能量
0.0496
eV/atom
形成能
-0.2784
eV/atom
校正后总能量
-49.5587
eV
原始总能量
-49.5587
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
18.9927
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C6_16_spg59

分解产物

Ac2Zn17 AcZn4 AcHg3

计算时间

2023-06-30 16:22:16.304135

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: agm005711684).

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 agm005711684
data_agm005711684
_cell_length_a     4.90109
_cell_length_b     9.53418
_cell_length_c     14.64508
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       684.33354
_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 0.00000 0.25040 0.70128 1.00000
  Ac2 Ac 0.50000 0.74960 0.20128 1.00000
  Ac3 Ac 0.50000 0.74960 0.79872 1.00000
  Ac4 Ac 0.00000 0.25278 0.00000 1.00000
  Ac5 Ac 0.50000 0.74722 0.50000 1.00000
  Ac6 Ac 0.00000 0.25040 0.29872 1.00000
  Zn1 Zn 0.00000 0.53645 0.86247 1.00000
  Zn2 Zn 0.00000 0.88978 0.65882 1.00000
  Zn3 Zn 0.00000 0.74362 0.00000 1.00000
  Zn4 Zn 0.50000 0.46355 0.63753 1.00000
  Zn5 Zn 0.50000 0.25638 0.50000 1.00000
  Zn6 Zn 0.00000 0.53645 0.13753 1.00000
  Zn7 Zn 0.50000 0.46355 0.36247 1.00000
  Zn8 Zn 0.00000 0.88978 0.34118 1.00000
  Zn9 Zn 0.50000 0.11022 0.84118 1.00000
  Zn10 Zn 0.50000 0.11022 0.15882 1.00000
  Hg1 Hg 0.00000 0.97336 0.85446 1.00000
  Hg2 Hg 0.50000 0.02664 0.64554 1.00000
  Hg3 Hg 0.50000 0.39005 0.83645 1.00000
  Hg4 Hg 0.50000 0.57626 0.00000 1.00000
  Hg5 Hg 0.00000 0.42374 0.50000 1.00000
  Hg6 Hg 0.00000 0.60995 0.66355 1.00000
  Hg7 Hg 0.00000 0.60995 0.33645 1.00000
  Hg8 Hg 0.50000 0.94397 0.00000 1.00000
  Hg9 Hg 0.00000 0.97336 0.14554 1.00000
  Hg10 Hg 0.50000 0.39005 0.16355 1.00000
  Hg11 Hg 0.00000 0.05603 0.50000 1.00000
  Hg12 Hg 0.50000 0.02664 0.35446 1.00000
获取直接链接