导航

HEAS Data Platform · 材料科学计算数据库

Ca4Cd

Alexandria ALEX

Alex-ID: agm069194792 · 空间群: C2/m (#12)

基础信息

化学式
Ca4Cd
Alex-ID
agm069194792
元素数
2
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
374.16
ų
晶胞参数 a
6.9992
Å
晶胞参数 b
6.9992
Å
晶胞参数 c
14.4322
Å
α 角
68.44
°
β 角
111.56
°
γ 角
145.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ca4Cd
Ca
8.00 · 80.0%
Cd
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0089
eV/atom
形成能
-0.1390
eV/atom
校正后总能量
-19.2534
eV
原始总能量
-19.2534
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0102
eV
费米能级态密度
12.1413
总磁矩
0.0003
μB

其他信息

原型 ID

AB4_72_spg13

分解产物

Ca2Cd Ca

计算时间

2025-02-01 21:10:20

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: agm069194792).

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 agm069194792
data_agm069194792
_cell_length_a     6.99916
_cell_length_b     6.99916
_cell_length_c     14.43219
_cell_angle_alpha  68.43718
_cell_angle_beta   111.56282
_cell_angle_gamma  145.00456
_cell_volume       374.16211
_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
  Ca1 Ca 0.64064 0.35936 0.19413 1.00000
  Ca2 Ca 0.35936 0.64064 0.80587 1.00000
  Ca3 Ca 0.99709 0.00291 0.65978 1.00000
  Ca4 Ca 0.12215 0.87785 0.95763 1.00000
  Ca5 Ca 0.32049 0.67951 0.42801 1.00000
  Ca6 Ca 0.67951 0.32049 0.57199 1.00000
  Ca7 Ca 0.00291 0.99709 0.34022 1.00000
  Ca8 Ca 0.87785 0.12215 0.04237 1.00000
  Cd1 Cd 0.32740 0.67260 0.19273 1.00000
  Cd2 Cd 0.67260 0.32740 0.80727 1.00000
获取直接链接