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La5Hg4

Alexandria ALEX

Alex-ID: agm005504865 · 空间群: I4/mmm (#139)

基础信息

化学式
La5Hg4
Alex-ID
agm005504865
元素数
2
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
262.45
ų
晶胞参数 a
7.6798
Å
晶胞参数 b
7.6798
Å
晶胞参数 c
7.6798
Å
α 角
96.01
°
β 角
96.01
°
γ 角
142.24
°

组成

元素组成(原子分数)
组成信息
化学式
La5Hg4
La
5.00 · 55.6%
Hg
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.2020
eV/atom
形成能
-0.2216
eV/atom
校正后总能量
-28.0751
eV
原始总能量
-28.0751
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.1694
总磁矩
0.0000
μB

其他信息

原型 ID

A4B5_47_spg71

分解产物

La2Hg LaHg

计算时间

2023-03-19 13:26:15.808660

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: agm005504865).

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 agm005504865
data_agm005504865
_cell_length_a     7.67980
_cell_length_b     7.67980
_cell_length_c     7.67980
_cell_angle_alpha  96.01091
_cell_angle_beta   96.01091
_cell_angle_gamma  142.23827
_cell_volume       262.45247
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.32786 0.67214 0.00000 1.00000
  La3 La 0.67214 0.32786 0.00000 1.00000
  La4 La 0.67214 0.67214 0.34428 1.00000
  La5 La 0.32786 0.32786 0.65572 1.00000
  Hg1 Hg 0.33730 0.00000 0.33730 1.00000
  Hg2 Hg 0.66270 0.00000 0.66270 1.00000
  Hg3 Hg 0.00000 0.66270 0.66270 1.00000
  Hg4 Hg 0.00000 0.33730 0.33730 1.00000
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