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HgBi2Sb

Alexandria ALEX

Alex-ID: agm005667342 · 空间群: Pna2_1 (#33)

基础信息

化学式
HgBi2Sb
Alex-ID
agm005667342
元素数
3
位点数
16
空间群
Pna2_1 (#33)
晶系
orthorhombic
体积
533.61
ų
晶胞参数 a
6.8077
Å
晶胞参数 b
5.9452
Å
晶胞参数 c
13.1843
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
HgBi2Sb
Hg
4.00 · 25.0%
Bi
8.00 · 50.0%
Sb
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.1606
eV/atom
形成能
0.1559
eV/atom
校正后总能量
-46.4861
eV
原始总能量
-46.4860
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0692
eV
费米能级态密度
6.9637
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_1106_spg33

分解产物

Bi3Sb BiSb Hg

计算时间

2023-07-13 11:11:00.199089

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: agm005667342).

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 agm005667342
data_agm005667342
_cell_length_a     6.80770
_cell_length_b     5.94519
_cell_length_c     13.18433
_cell_angle_alpha  90.00024
_cell_angle_beta   90.00001
_cell_angle_gamma  89.99999
_cell_volume       533.60980
_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
  Hg1 Hg 0.09586 0.98089 0.33516 1.00000
  Hg2 Hg 0.59586 0.01911 0.66484 1.00000
  Hg3 Hg 0.59586 0.51912 0.83516 1.00000
  Hg4 Hg 0.09586 0.48088 0.16484 1.00000
  Bi1 Bi 0.18481 0.18983 0.81449 1.00000
  Bi2 Bi 0.68481 0.81017 0.18551 1.00000
  Bi3 Bi 0.68482 0.31017 0.31449 1.00000
  Bi4 Bi 0.18482 0.68983 0.68551 1.00000
  Bi5 Bi 0.66785 0.28843 0.05726 1.00000
  Bi6 Bi 0.16785 0.71157 0.94274 1.00000
  Bi7 Bi 0.16785 0.21157 0.55726 1.00000
  Bi8 Bi 0.66785 0.78843 0.44274 1.00000
  Sb1 Sb 0.80127 0.97953 0.88044 1.00000
  Sb2 Sb 0.30127 0.02047 0.11956 1.00000
  Sb3 Sb 0.30127 0.52047 0.38044 1.00000
  Sb4 Sb 0.80127 0.47953 0.61956 1.00000
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