Li15(Ca3Zn4)2

Alexandria ALEX

Alex-ID: agm005580697 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式

Li15(Ca3Zn4)2

Alex-ID

agm005580697

元素数

位点数

空间群

Fm-3m (#225)

晶系

cubic

体积

609.68

Å³

晶胞参数 a

9.5179

晶胞参数 b

9.5179

晶胞参数 c

9.5179

α 角

60.00

β 角

60.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Li15(Ca3Zn4)2

15.00 · 51.7%

6.00 · 20.7%

8.00 · 27.6%

能量与稳定性

凸包上方能量

0.0301

eV/atom

形成能

-0.1058

eV/atom

校正后总能量

-54.0137

原始总能量

-54.0137

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

16.8893

总磁矩

0.0000

μB

其他信息

原型 ID

A6B8C15_0_spg225

分解产物

LiCaZn Li2Zn Li

计算时间

2023-06-08 13:45:10.621627

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: agm005580697).

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 agm005580697
data_agm005580697
_cell_length_a     9.51787
_cell_length_b     9.51786
_cell_length_c     9.51786
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       609.68236
_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 0.02915 0.32362 0.32362 1.00000
  Li2 Li 0.97085 0.67638 0.67638 1.00000
  Li3 Li 0.32362 0.32362 0.02915 1.00000
  Li4 Li 0.32362 0.32362 0.32362 1.00000
  Li5 Li 0.67638 0.67638 0.97085 1.00000
  Li6 Li 0.67638 0.67638 0.67638 1.00000
  Li7 Li 0.32362 0.02915 0.32362 1.00000
  Li8 Li 0.67638 0.97085 0.67638 1.00000
  Li9 Li 0.50000 0.50000 0.00000 1.00000
  Li10 Li 0.00000 0.00000 0.50000 1.00000
  Li11 Li 0.50000 0.00000 0.00000 1.00000
  Li12 Li 0.00000 0.50000 0.50000 1.00000
  Li13 Li 0.50000 0.00000 0.50000 1.00000
  Li14 Li 0.00000 0.50000 0.00000 1.00000
  Li15 Li 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.72155 0.72155 0.27845 1.00000
  Ca2 Ca 0.27845 0.27845 0.72155 1.00000
  Ca3 Ca 0.72155 0.27845 0.27845 1.00000
  Ca4 Ca 0.27845 0.72155 0.72155 1.00000
  Ca5 Ca 0.72155 0.27845 0.72155 1.00000
  Ca6 Ca 0.27845 0.72155 0.27845 1.00000
  Zn1 Zn 0.63298 0.12234 0.12234 1.00000
  Zn2 Zn 0.36702 0.87766 0.87766 1.00000
  Zn3 Zn 0.12234 0.12234 0.63298 1.00000
  Zn4 Zn 0.12234 0.12234 0.12234 1.00000
  Zn5 Zn 0.87766 0.87766 0.36702 1.00000
  Zn6 Zn 0.87766 0.87766 0.87766 1.00000
  Zn7 Zn 0.12234 0.63298 0.12234 1.00000
  Zn8 Zn 0.87766 0.36702 0.87766 1.00000

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