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Ba3Hg7Bi4

Alexandria ALEX

Alex-ID: agm005705793 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ba3Hg7Bi4
Alex-ID
agm005705793
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
458.53
ų
晶胞参数 a
5.1101
Å
晶胞参数 b
9.8092
Å
晶胞参数 c
10.3296
Å
α 角
68.54
°
β 角
75.68
°
γ 角
74.90
°

组成

元素组成（原子分数）
组成信息
化学式
Ba3Hg7Bi4
Ba
3.00 · 21.4%
Hg
7.00 · 50.0%
Bi
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0260
eV/atom
形成能
-0.3895
eV/atom
校正后总能量
-29.2719
eV
原始总能量
-29.2719
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0616
eV
费米能级态密度
4.7873
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_31_spg12

分解产物

Ba2Hg2Bi3 BaHgBi Hg

计算时间

2023-06-29 16:24:24.633393

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: agm005705793).

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 agm005705793
data_agm005705793
_cell_length_a     5.11005
_cell_length_b     9.80920
_cell_length_c     10.32962
_cell_angle_alpha  68.53856
_cell_angle_beta   75.67931
_cell_angle_gamma  74.90195
_cell_volume       458.53371
_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 0.30748 0.19884 0.18620 1.00000
  Ba2 Ba 0.69252 0.80116 0.81380 1.00000
  Ba3 Ba 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.32160 0.81486 0.54193 1.00000
  Hg2 Hg 0.50556 0.17260 0.81628 1.00000
  Hg3 Hg 0.85098 0.35596 0.94207 1.00000
  Hg4 Hg 0.67840 0.18514 0.45807 1.00000
  Hg5 Hg 0.14902 0.64404 0.05793 1.00000
  Hg6 Hg 0.00000 0.00000 0.00000 1.00000
  Hg7 Hg 0.49444 0.82740 0.18372 1.00000
  Bi1 Bi 0.64351 0.48362 0.22936 1.00000
  Bi2 Bi 0.35649 0.51638 0.77064 1.00000
  Bi3 Bi 0.86672 0.90417 0.36238 1.00000
  Bi4 Bi 0.13328 0.09583 0.63762 1.00000
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