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GaHg3Bi5

Alexandria ALEX

Alex-ID: agm072601487 · 空间群: Pm (#6)

基础信息

化学式
GaHg3Bi5
Alex-ID
agm072601487
元素数
3
位点数
9
空间群
Pm (#6)
晶系
monoclinic
体积
289.35
ų
晶胞参数 a
4.4026
Å
晶胞参数 b
5.9878
Å
晶胞参数 c
11.1885
Å
α 角
89.68
°
β 角
101.16
°
γ 角
89.41
°

组成

元素组成(原子分数)
组成信息
化学式
GaHg3Bi5
Ga
1.00 · 11.1%
Hg
3.00 · 33.3%
Bi
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1059
eV/atom
形成能
0.1059
eV/atom
校正后总能量
-22.5635
eV
原始总能量
-22.5635
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1071
eV
费米能级态密度
4.4396
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_1187_spg1

分解产物

Ga Hg Bi

计算时间

2024-09-24 10:24:26.011103

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: agm072601487).

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 agm072601487
data_agm072601487
_cell_length_a     4.40259
_cell_length_b     5.98781
_cell_length_c     11.18852
_cell_angle_alpha  89.68160
_cell_angle_beta   101.15951
_cell_angle_gamma  89.41177
_cell_volume       289.34960
_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 0.08009 0.99940 0.98798 1.00000
  Hg1 Hg 0.87424 0.99847 0.59908 1.00000
  Hg2 Hg 0.06246 0.49783 0.63213 1.00000
  Hg3 Hg 0.42385 0.50167 0.40939 1.00000
  Bi1 Bi 0.27953 0.00273 0.39520 1.00000
  Bi2 Bi 0.74845 0.50011 0.88864 1.00000
  Bi3 Bi 0.36818 0.49950 0.09686 1.00000
  Bi4 Bi 0.48720 0.00269 0.80716 1.00000
  Bi5 Bi 0.67600 0.99759 0.18356 1.00000
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