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Li2Ca4Cd

Alexandria ALEX

Alex-ID: agm005994444 · 空间群: R-3m (#166)

基础信息

化学式
Li2Ca4Cd
Alex-ID
agm005994444
元素数
3
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
227.78
ų
晶胞参数 a
5.5148
Å
晶胞参数 b
5.5148
Å
晶胞参数 c
9.2158
Å
α 角
72.59
°
β 角
72.59
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Li2Ca4Cd
Li
2.00 · 28.6%
Ca
4.00 · 57.1%
Cd
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0996
eV/atom
形成能
-0.0203
eV/atom
校正后总能量
-12.9014
eV
原始总能量
-12.9014
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0068
eV
费米能级态密度
8.4111
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_118_spg166

分解产物

Ca2Cd Li3Ca2Cd Ca

计算时间

2023-10-13 17:42:36

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: agm005994444).

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 agm005994444
data_agm005994444
_cell_length_a     5.51479
_cell_length_b     5.51479
_cell_length_c     9.21580
_cell_angle_alpha  72.59028
_cell_angle_beta   72.59028
_cell_angle_gamma  59.99998
_cell_volume       227.78213
_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 0.74125 0.74125 0.77624 1.00000
  Li2 Li 0.25875 0.25875 0.22376 1.00000
  Ca1 Ca 0.87275 0.87275 0.38176 1.00000
  Ca2 Ca 0.12725 0.12725 0.61824 1.00000
  Ca3 Ca 0.62004 0.62004 0.13988 1.00000
  Ca4 Ca 0.37996 0.37996 0.86012 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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