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LiU3Pt5

Alexandria ALEX

Alex-ID: agm072393360 · 空间群: Cm (#8)

基础信息

化学式
LiU3Pt5
Alex-ID
agm072393360
元素数
3
位点数
9
空间群
Cm (#8)
晶系
monoclinic
体积
172.76
ų
晶胞参数 a
3.9590
Å
晶胞参数 b
6.9500
Å
晶胞参数 c
7.6622
Å
α 角
120.77
°
β 角
104.99
°
γ 角
89.97
°

组成

元素组成(原子分数)
组成信息
化学式
LiU3Pt5
Li
1.00 · 11.1%
U
3.00 · 33.3%
Pt
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1694
eV/atom
形成能
-0.5423
eV/atom
校正后总能量
-71.0989
eV
原始总能量
-71.0989
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
17.4828
总磁矩
6.3044
μB

其他信息

原型 ID

AB3C5_922_spg8

分解产物

UPt3 UPt LiPt

计算时间

2024-09-24 15:52:49.357306

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: agm072393360).

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 agm072393360
data_agm072393360
_cell_length_a     3.95900
_cell_length_b     6.94997
_cell_length_c     7.66222
_cell_angle_alpha  120.77056
_cell_angle_beta   104.99188
_cell_angle_gamma  89.96966
_cell_volume       172.75959
_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 0.68406 0.38211 0.35271 1.00000
  U1 U 0.84858 0.89999 0.68205 1.00000
  U2 U 0.57806 0.83421 0.14102 1.00000
  U3 U 0.90987 0.42732 0.80524 1.00000
  Pt1 Pt 0.48811 0.27279 0.96135 1.00000
  Pt2 Pt 0.32719 0.58125 0.63964 1.00000
  Pt3 Pt 0.07681 0.12487 0.13814 1.00000
  Pt4 Pt 0.25956 0.09623 0.50543 1.00000
  Pt5 Pt 0.14511 0.61780 0.27512 1.00000
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