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La6Ni2Hg

Alexandria ALEX

Alex-ID: agm005702007 · 空间群: Immm (#71)

基础信息

化学式
La6Ni2Hg
Alex-ID
agm005702007
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
530.84
ų
晶胞参数 a
8.8523
Å
晶胞参数 b
8.8523
Å
晶胞参数 c
8.8523
Å
α 角
106.04
°
β 角
108.07
°
γ 角
114.42
°

组成

元素组成(原子分数)
组成信息
化学式
La6Ni2Hg
La
12.00 · 66.7%
Ni
4.00 · 22.2%
Hg
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0353
eV/atom
形成能
-0.2667
eV/atom
校正后总能量
-87.7864
eV
原始总能量
-87.7864
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0099
eV
费米能级态密度
19.3734
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_798_spg71

分解产物

La2Hg La3Ni4 La

计算时间

2023-07-08 22:52:27.247647

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: agm005702007).

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 agm005702007
data_agm005702007
_cell_length_a     8.85231
_cell_length_b     8.85231
_cell_length_c     8.85231
_cell_angle_alpha  106.04207
_cell_angle_beta   108.07330
_cell_angle_gamma  114.42008
_cell_volume       530.84169
_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 0.52362 0.70184 0.82178 1.00000
  La2 La 0.47638 0.29816 0.17822 1.00000
  La3 La 0.11994 0.29816 0.82178 1.00000
  La4 La 0.88006 0.70184 0.17822 1.00000
  La5 La 0.79657 0.77714 0.57370 1.00000
  La6 La 0.20343 0.22286 0.42630 1.00000
  La7 La 0.20343 0.77714 0.98057 1.00000
  La8 La 0.79657 0.22286 0.01943 1.00000
  La9 La 0.69151 0.36496 0.67345 1.00000
  La10 La 0.30849 0.63504 0.32655 1.00000
  La11 La 0.30849 0.98194 0.67345 1.00000
  La12 La 0.69151 0.01806 0.32655 1.00000
  Ni1 Ni 0.50000 0.37583 0.87583 1.00000
  Ni2 Ni 0.50000 0.62417 0.12417 1.00000
  Ni3 Ni 0.63943 0.00000 0.63943 1.00000
  Ni4 Ni 0.36057 1.00000 0.36057 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
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