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La2MgInHg4

Alexandria ALEX

Alex-ID: agm046254813 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
La2MgInHg4
Alex-ID
agm046254813
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
207.58
ų
晶胞参数 a
5.2773
Å
晶胞参数 b
5.2773
Å
晶胞参数 c
9.1668
Å
α 角
73.05
°
β 角
106.95
°
γ 角
120.31
°

组成

元素组成（原子分数）
组成信息
化学式
La2MgInHg4
La
2.00 · 25.0%
Mg
1.00 · 12.5%
In
1.00 · 12.5%
Hg
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.4599
eV/atom
校正后总能量
-19.3424
eV
原始总能量
-19.3424
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
2.7694
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_43_spg5

分解产物

La2MgInHg4

计算时间

2024-12-19 07:32:46

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: agm046254813).

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 agm046254813
data_agm046254813
_cell_length_a     5.27733
_cell_length_b     5.27733
_cell_length_c     9.16681
_cell_angle_alpha  73.04812
_cell_angle_beta   106.95188
_cell_angle_gamma  120.30928
_cell_volume       207.57640
_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 0.25317 0.74683 0.75901 1.00000
  La2 La 0.74683 0.25317 0.24099 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.61992 0.38008 0.86174 1.00000
  Hg2 Hg 0.12828 0.87172 0.38814 1.00000
  Hg3 Hg 0.87172 0.12828 0.61186 1.00000
  Hg4 Hg 0.38008 0.61992 0.13826 1.00000
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