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Ba5Hg3

Alexandria ALEX

Alex-ID: agm009779844 · 空间群: Immm (#71)

基础信息

化学式
Ba5Hg3
Alex-ID
agm009779844
元素数
2
位点数
8
空间群
Immm (#71)
晶系
orthorhombic
体积
345.68
ų
晶胞参数 a
13.6514
Å
晶胞参数 b
13.6514
Å
晶胞参数 c
13.6514
Å
α 角
161.95
°
β 角
153.97
°
γ 角
31.86
°

组成

元素组成(原子分数)
组成信息
化学式
Ba5Hg3
Ba
5.00 · 62.5%
Hg
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.0443
eV/atom
形成能
-0.3477
eV/atom
校正后总能量
-13.4783
eV
原始总能量
-13.4783
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0175
eV
费米能级态密度
8.6208
总磁矩
0.0080
μB

其他信息

原型 ID

A3B5_1066_spg10

分解产物

Ba3Hg2 Ba2Hg

计算时间

2024-05-09 11:32:24.726247

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: agm009779844).

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 agm009779844
data_agm009779844
_cell_length_a     13.65141
_cell_length_b     13.65141
_cell_length_c     13.65141
_cell_angle_alpha  161.95097
_cell_angle_beta   153.96974
_cell_angle_gamma  31.85851
_cell_volume       345.68179
_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 0.61118 0.61118 0.00000 1.00000
  Ba2 Ba 0.38882 0.38882 0.00000 1.00000
  Ba3 Ba 0.00000 0.50000 0.50000 1.00000
  Ba4 Ba 0.21721 0.71721 0.50000 1.00000
  Ba5 Ba 0.78279 0.28279 0.50000 1.00000
  Hg1 Hg 0.11228 0.11228 0.00000 1.00000
  Hg2 Hg 0.50000 0.00000 0.50000 1.00000
  Hg3 Hg 0.88772 0.88772 0.00000 1.00000
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