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LiPm3Hg2

Alexandria ALEX

Alex-ID: agm036331105 · 空间群: Cmmm (#65)

基础信息

化学式
LiPm3Hg2
Alex-ID
agm036331105
元素数
3
位点数
6
空间群
Cmmm (#65)
晶系
orthorhombic
体积
164.50
ų
晶胞参数 a
8.4602
Å
晶胞参数 b
8.4602
Å
晶胞参数 c
3.8751
Å
α 角
90.00
°
β 角
90.00
°
γ 角
143.62
°

组成

元素组成(原子分数)
组成信息
化学式
LiPm3Hg2
Li
1.00 · 16.7%
Pm
3.00 · 50.0%
Hg
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0272
eV/atom
形成能
-0.2954
eV/atom
校正后总能量
-18.6599
eV
原始总能量
-18.6599
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0090
eV
费米能级态密度
6.9107
总磁矩
0.7320
μB

其他信息

原型 ID

AB2C3_3_spg65

分解产物

LiPmHg Pm2Hg

计算时间

2025-04-13 16:30:53

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: agm036331105).

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 agm036331105
data_agm036331105
_cell_length_a     8.46018
_cell_length_b     8.46018
_cell_length_c     3.87505
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.62240
_cell_volume       164.50079
_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
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Pm2 Pm 0.66928 0.33072 0.50000 1.00000
  Pm3 Pm 0.33072 0.66928 0.50000 1.00000
  Hg1 Hg 0.15711 0.84289 0.00000 1.00000
  Hg2 Hg 0.84289 0.15711 0.00000 1.00000
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