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LiCa2Y

Alexandria ALEX

Alex-ID: agm003965514 · 空间群: Pm (#6)

基础信息

化学式
LiCa2Y
Alex-ID
agm003965514
元素数
3
位点数
4
空间群
Pm (#6)
晶系
monoclinic
体积
137.43
ų
晶胞参数 a
5.8184
Å
晶胞参数 b
3.5676
Å
晶胞参数 c
6.7068
Å
α 角
80.81
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LiCa2Y
Ca
2.00 · 50.0%
Li
1.00 · 25.0%
Y
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.1596
eV/atom
形成能
0.1551
eV/atom
校正后总能量
-11.7606
eV
原始总能量
-11.7606
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
3.4960
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_7203_spg10

分解产物

Li2Ca Ca Y

计算时间

2023-03-05 16:57:34.835199

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: agm003965514).

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 agm003965514
data_agm003965514
_cell_length_a     5.81837
_cell_length_b     3.56764
_cell_length_c     6.70677
_cell_angle_alpha  80.81460
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       137.43306
_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
  Ca1 Ca 0.00000 0.02283 0.98443 1.00000
  Ca2 Ca 0.50000 0.27754 0.26235 1.00000
  Li1 Li 0.00000 0.48703 0.50502 1.00000
  Y1 Y 0.50000 0.71260 0.74819 1.00000
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