Li6CaAg4

Alexandria ALEX

Alex-ID: agm003662010 · 空间群: P-6m2 (#187)

Alexandria Database API

基础信息

化学式

Li6CaAg4

Alex-ID

agm003662010

元素数

位点数

空间群

P-6m2 (#187)

晶系

hexagonal

体积

213.39

Å³

晶胞参数 a

4.2693

晶胞参数 b

7.5970

晶胞参数 c

7.5970

α 角

120.00

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

Li6CaAg4

6.00 · 54.5%

1.00 · 9.1%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.0462

eV/atom

形成能

-0.1596

eV/atom

校正后总能量

-26.6461

原始总能量

-26.6461

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.8526

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C6_3_spg187

分解产物

LiCaAg Li8Ag5 Li3Ag

计算时间

2022-04-08 11:38:55.765377

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: agm003662010).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003662010
data_agm003662010
_cell_length_a     4.26934
_cell_length_b     7.59702
_cell_length_c     7.59702
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.39181
_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 0.00000 0.53339 0.06678 1.00000
  Li2 Li 0.50000 0.59200 0.79600 1.00000
  Li3 Li 0.00000 0.53339 0.46661 1.00000
  Li4 Li 0.00000 0.93322 0.46661 1.00000
  Li5 Li 0.50000 0.20400 0.79600 1.00000
  Li6 Li 0.50000 0.20400 0.40800 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.79601 0.59202 1.00000
  Ag2 Ag 0.50000 0.40798 0.20399 1.00000
  Ag3 Ag 0.50000 0.79601 0.20399 1.00000
  Ag4 Ag 0.00000 0.33333 0.66667 1.00000

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