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BaLi2Hg3

Alexandria ALEX

Alex-ID: agm005704477 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
BaLi2Hg3
Alex-ID
agm005704477
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
309.84
ų
晶胞参数 a
5.9308
Å
晶胞参数 b
7.3391
Å
晶胞参数 c
7.3391
Å
α 角
104.09
°
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
BaLi2Hg3
Ba
2.00 · 16.7%
Li
4.00 · 33.3%
Hg
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0209
eV/atom
形成能
-0.3681
eV/atom
校正后总能量
-18.0836
eV
原始总能量
-18.0836
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0121
eV
费米能级态密度
6.9850
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_38_spg63

分解产物

Li4Hg3 BaHg2 BaHg

计算时间

2023-08-22 06:48:51.328794

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: agm005704477).

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 agm005704477
data_agm005704477
_cell_length_a     5.93077
_cell_length_b     7.33912
_cell_length_c     7.33912
_cell_angle_alpha  104.08706
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99999
_cell_volume       309.84084
_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 0.25000 0.32431 0.32431 1.00000
  Ba2 Ba 0.75000 0.67569 0.67569 1.00000
  Li1 Li 0.50000 0.79729 0.20271 1.00000
  Li2 Li 1.00000 0.79729 0.20271 1.00000
  Li3 Li 0.00000 0.20271 0.79729 1.00000
  Li4 Li 0.50000 0.20271 0.79729 1.00000
  Hg1 Hg 0.75000 0.47939 0.10996 1.00000
  Hg2 Hg 0.75000 0.10996 0.47939 1.00000
  Hg3 Hg 0.25000 0.52061 0.89004 1.00000
  Hg4 Hg 0.75000 0.06494 0.06494 1.00000
  Hg5 Hg 0.25000 0.93506 0.93506 1.00000
  Hg6 Hg 0.25000 0.89004 0.52061 1.00000
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