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Li6Ca12Al

Alexandria ALEX

Alex-ID: agm003691908 · 空间群: R-3 (#148)

基础信息

化学式
Li6Ca12Al
Alex-ID
agm003691908
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
640.88
ų
晶胞参数 a
8.6290
Å
晶胞参数 b
8.6290
Å
晶胞参数 c
8.6290
Å
α 角
87.61
°
β 角
87.61
°
γ 角
87.61
°

组成

元素组成(原子分数)
组成信息
化学式
Li6Ca12Al
Li
6.00 · 31.6%
Ca
12.00 · 63.2%
Al
1.00 · 5.3%

能量与稳定性

凸包上方能量
0.0833
eV/atom
形成能
0.0470
eV/atom
校正后总能量
-38.3611
eV
原始总能量
-38.3611
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
17.4898
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C12_24_spg148

分解产物

Li2Ca Ca8Al3 Ca

计算时间

2022-04-13 00:19:14.257366

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: agm003691908).

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 agm003691908
data_agm003691908
_cell_length_a     8.62900
_cell_length_b     8.62900
_cell_length_c     8.62900
_cell_angle_alpha  87.60728
_cell_angle_beta   87.60728
_cell_angle_gamma  87.60728
_cell_volume       640.87648
_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 0.74346 0.90637 0.24843 1.00000
  Li2 Li 0.75157 0.25654 0.09363 1.00000
  Li3 Li 0.09363 0.75157 0.25654 1.00000
  Li4 Li 0.25654 0.09363 0.75157 1.00000
  Li5 Li 0.24843 0.74346 0.90637 1.00000
  Li6 Li 0.90637 0.24843 0.74346 1.00000
  Ca1 Ca 0.79983 0.54284 0.43992 1.00000
  Ca2 Ca 0.43992 0.79983 0.54284 1.00000
  Ca3 Ca 0.54284 0.43992 0.79983 1.00000
  Ca4 Ca 0.20017 0.45716 0.56008 1.00000
  Ca5 Ca 0.56008 0.20017 0.45716 1.00000
  Ca6 Ca 0.45716 0.56008 0.20017 1.00000
  Ca7 Ca 0.01013 0.14789 0.35418 1.00000
  Ca8 Ca 0.85211 0.64582 0.98987 1.00000
  Ca9 Ca 0.64582 0.98987 0.85211 1.00000
  Ca10 Ca 0.98987 0.85211 0.64582 1.00000
  Ca11 Ca 0.14789 0.35418 0.01013 1.00000
  Ca12 Ca 0.35418 0.01013 0.14789 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
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