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LiCe(PaPt2)2

Alexandria ALEX

Alex-ID: agm004790657 · 空间群: R-3m (#166)

基础信息

化学式
LiCe(PaPt2)2
Alex-ID
agm004790657
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
169.90
ų
晶胞参数 a
4.8392
Å
晶胞参数 b
4.8392
Å
晶胞参数 c
8.8310
Å
α 角
74.10
°
β 角
74.10
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
LiCe(PaPt2)2
Li
1.00 · 12.5%
Ce
1.00 · 12.5%
Pa
2.00 · 25.0%
Pt
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1085
eV/atom
形成能
-0.8134
eV/atom
校正后总能量
-57.7044
eV
原始总能量
-57.7044
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
11.3660
总磁矩
0.6713
μB

其他信息

原型 ID

ABC2D4_337_spg166

分解产物

CePaPt2 LiPaPt2

计算时间

2022-07-16 22:30:07.601762

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: agm004790657).

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 agm004790657
data_agm004790657
_cell_length_a     4.83918
_cell_length_b     4.83918
_cell_length_c     8.83104
_cell_angle_alpha  74.09835
_cell_angle_beta   74.09835
_cell_angle_gamma  60.00000
_cell_volume       169.89655
_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 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.76502 0.76502 0.70495 1.00000
  Pa2 Pa 0.23498 0.23498 0.29505 1.00000
  Pt1 Pt 0.39323 0.39323 0.82031 1.00000
  Pt2 Pt 0.88132 0.88132 0.35603 1.00000
  Pt3 Pt 0.11868 0.11868 0.64397 1.00000
  Pt4 Pt 0.60677 0.60677 0.17969 1.00000
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