导航

HEAS Data Platform · 材料科学计算数据库

Ga2Hg4Pb3

Alexandria ALEX

Alex-ID: agm005663667 · 空间群: C2/m (#12)

基础信息

化学式
Ga2Hg4Pb3
Alex-ID
agm005663667
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
238.59
ų
晶胞参数 a
3.5705
Å
晶胞参数 b
7.3354
Å
晶胞参数 c
9.3929
Å
α 角
88.64
°
β 角
91.06
°
γ 角
76.03
°

组成

元素组成(原子分数)
组成信息
化学式
Ga2Hg4Pb3
Ga
2.00 · 22.2%
Hg
4.00 · 44.4%
Pb
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.0744
eV/atom
形成能
0.0744
eV/atom
校正后总能量
-17.9579
eV
原始总能量
-17.9579
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0794
eV
费米能级态密度
3.5496
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_313_spg12

分解产物

Ga Hg Pb

计算时间

2023-06-30 20:40:54.072927

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: agm005663667).

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 agm005663667
data_agm005663667
_cell_length_a     3.57053
_cell_length_b     7.33540
_cell_length_c     9.39286
_cell_angle_alpha  88.63564
_cell_angle_beta   91.06079
_cell_angle_gamma  76.02617
_cell_volume       238.58822
_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
  Ga1 Ga 0.71539 0.57022 0.40037 1.00000
  Ga2 Ga 0.28461 0.42978 0.59963 1.00000
  Hg1 Hg 0.68821 0.62798 0.09849 1.00000
  Hg2 Hg 0.31179 0.37202 0.90151 1.00000
  Hg3 Hg 0.94192 0.11348 0.63483 1.00000
  Hg4 Hg 0.05808 0.88652 0.36517 1.00000
  Pb1 Pb 0.62534 0.74775 0.74041 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Pb3 Pb 0.37466 0.25225 0.25959 1.00000
获取直接链接