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Li(Y3C4)2

Alexandria ALEX

Alex-ID: agm072809048 · 空间群: P-1 (#2)

基础信息

化学式
Li(Y3C4)2
Alex-ID
agm072809048
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
236.50
ų
晶胞参数 a
5.8683
Å
晶胞参数 b
6.4262
Å
晶胞参数 c
7.5746
Å
α 角
62.05
°
β 角
108.02
°
γ 角
106.68
°

组成

元素组成(原子分数)
组成信息
化学式
Li(Y3C4)2
Li
1.00 · 6.7%
Y
6.00 · 40.0%
C
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.2355
eV/atom
形成能
-0.0616
eV/atom
校正后总能量
-115.4071
eV
原始总能量
-115.4071
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
4.7197
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_613_spg2

分解产物

Y4C7 Y4C5 Li

计算时间

2024-10-06 17:52:53.936991

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: agm072809048).

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 agm072809048
data_agm072809048
_cell_length_a     5.86831
_cell_length_b     6.42616
_cell_length_c     7.57462
_cell_angle_alpha  62.05010
_cell_angle_beta   108.01772
_cell_angle_gamma  106.67681
_cell_volume       236.49917
_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 0.00000 0.00000 1.00000
  Y1 Y 0.27728 0.87616 0.64854 1.00000
  Y2 Y 0.73657 0.56224 0.83543 1.00000
  Y3 Y 0.00756 0.21530 0.76180 1.00000
  Y4 Y 0.72272 0.12384 0.35146 1.00000
  Y5 Y 0.26343 0.43776 0.16457 1.00000
  Y6 Y 0.99244 0.78470 0.23820 1.00000
  C1 C 0.10541 0.79643 0.94140 1.00000
  C2 C 0.89459 0.20357 0.05860 1.00000
  C3 C 0.30395 0.52784 0.56467 1.00000
  C4 C 0.68228 0.70578 0.41847 1.00000
  C5 C 0.52205 0.26526 0.52462 1.00000
  C6 C 0.69605 0.47216 0.43533 1.00000
  C7 C 0.31772 0.29422 0.58153 1.00000
  C8 C 0.47795 0.73474 0.47538 1.00000
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