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LiErAg

Alexandria ALEX

Alex-ID: agm005643470 · 空间群: P-62m (#189)

基础信息

化学式
LiErAg
Alex-ID
agm005643470
元素数
3
位点数
18
空间群
P-62m (#189)
晶系
hexagonal
体积
393.80
ų
晶胞参数 a
7.3328
Å
晶胞参数 b
8.4587
Å
晶胞参数 c
8.4587
Å
α 角
60.13
°
β 角
64.31
°
γ 角
64.31
°

组成

元素组成(原子分数)
组成信息
化学式
LiErAg
Li
6.00 · 33.3%
Er
6.00 · 33.3%
Ag
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0296
eV/atom
形成能
-0.1917
eV/atom
校正后总能量
-59.4189
eV
原始总能量
-59.4189
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
10.8302
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_9012_spg38

分解产物

ErAg Li

计算时间

2023-06-17 18:13:48.924071

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: agm005643470).

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 agm005643470
data_agm005643470
_cell_length_a     7.33278
_cell_length_b     8.45869
_cell_length_c     8.45869
_cell_angle_alpha  60.13205
_cell_angle_beta   64.31351
_cell_angle_gamma  64.31351
_cell_volume       393.79505
_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 0.98936 1.00000 0.00000 1.00000
  Li2 Li 0.98936 0.50000 0.50000 1.00000
  Li3 Li 0.75372 0.38138 0.38179 1.00000
  Li4 Li 0.51689 0.61862 0.61821 1.00000
  Li5 Li 0.51689 0.11821 0.11862 1.00000
  Li6 Li 0.75372 0.88179 0.88138 1.00000
  Er1 Er 0.17187 0.04090 0.54090 1.00000
  Er2 Er 0.75366 0.95910 0.45910 1.00000
  Er3 Er 0.33473 0.74999 0.24999 1.00000
  Er4 Er 0.33471 0.25001 0.75001 1.00000
  Er5 Er 0.75375 0.45922 0.95922 1.00000
  Er6 Er 0.17219 0.54078 0.04078 1.00000
  Ag1 Ag 0.75229 0.25018 0.75018 1.00000
  Ag2 Ag 0.75265 0.74982 0.24982 1.00000
  Ag3 Ag 0.08664 0.16674 0.16687 1.00000
  Ag4 Ag 0.42025 0.83326 0.83312 1.00000
  Ag5 Ag 0.42025 0.33313 0.33326 1.00000
  Ag6 Ag 0.08664 0.66688 0.66674 1.00000
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