导航

HEAS Data Platform · 材料科学计算数据库

LaNd2Hg5

Alexandria ALEX

Alex-ID: agm003480025 · 空间群: I4/mmm (#139)

基础信息

化学式
LaNd2Hg5
Alex-ID
agm003480025
元素数
3
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
218.37
ų
晶胞参数 a
5.3644
Å
晶胞参数 b
5.3644
Å
晶胞参数 c
8.4837
Å
α 角
108.43
°
β 角
108.43
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LaNd2Hg5
La
1.00 · 12.5%
Nd
2.00 · 25.0%
Hg
5.00 · 62.5%

能量与稳定性

凸包上方能量
0.0171
eV/atom
形成能
-0.4197
eV/atom
校正后总能量
-19.6341
eV
原始总能量
-19.6341
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
5.6657
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C5_257_spg139

分解产物

LaHg2 Nd3Hg4 NdHg2

计算时间

2022-02-21 00:12:44.467736

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: agm003480025).

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 agm003480025
data_agm003480025
_cell_length_a     5.36443
_cell_length_b     5.36443
_cell_length_c     8.48369
_cell_angle_alpha  108.43095
_cell_angle_beta   108.43095
_cell_angle_gamma  90.00000
_cell_volume       218.37330
_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
  Nd1 Nd 0.72996 0.72996 0.45993 1.00000
  Nd2 Nd 0.27004 0.27004 0.54007 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.87596 0.37596 0.75192 1.00000
  Hg3 Hg 0.37596 0.87596 0.75192 1.00000
  Hg4 Hg 0.12404 0.62404 0.24808 1.00000
  Hg5 Hg 0.62404 0.12404 0.24808 1.00000
获取直接链接