导航

HEAS Data Platform · 材料科学计算数据库

Li2CaCd10

Alexandria ALEX

Alex-ID: agm003385977 · 空间群: Fmmm (#69)

基础信息

化学式
Li2CaCd10
Alex-ID
agm003385977
元素数
3
位点数
13
空间群
Fmmm (#69)
晶系
orthorhombic
体积
287.64
ų
晶胞参数 a
5.7921
Å
晶胞参数 b
7.7110
Å
晶胞参数 c
7.6208
Å
α 角
81.14
°
β 角
66.68
°
γ 角
66.97
°

组成

元素组成(原子分数)
组成信息
化学式
Li2CaCd10
Li
2.00 · 15.4%
Ca
1.00 · 7.7%
Cd
10.00 · 76.9%

能量与稳定性

凸包上方能量
0.0347
eV/atom
形成能
-0.1659
eV/atom
校正后总能量
-17.2219
eV
原始总能量
-17.2219
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0296
eV
费米能级态密度
5.0698
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C10_0_spg69

分解产物

CaCd3 CaCd6 LiCd3

计算时间

2022-02-16 13:44:11.336090

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: agm003385977).

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 agm003385977
data_agm003385977
_cell_length_a     5.79212
_cell_length_b     7.71096
_cell_length_c     7.62080
_cell_angle_alpha  81.13787
_cell_angle_beta   66.67799
_cell_angle_gamma  66.96548
_cell_volume       287.63576
_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 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.35395 0.64329 0.66333 1.00000
  Cd2 Cd 0.64605 0.35671 0.33667 1.00000
  Cd3 Cd 0.99103 0.35663 0.66276 1.00000
  Cd4 Cd 0.00897 0.64337 0.33724 1.00000
  Cd5 Cd 0.00000 0.00000 0.50000 1.00000
  Cd6 Cd 0.50000 0.00000 0.50000 1.00000
  Cd7 Cd 0.28253 0.22802 0.20843 1.00000
  Cd8 Cd 0.71747 0.77198 0.79157 1.00000
  Cd9 Cd 0.51083 0.77280 0.20757 1.00000
  Cd10 Cd 0.48917 0.22720 0.79243 1.00000
获取直接链接