导航

HEAS Data Platform · 材料科学计算数据库

Ca3(Al2Cd)2

Alexandria ALEX

Alex-ID: agm005603771 · 空间群: C2/m (#12)

基础信息

化学式
Ca3(Al2Cd)2
Alex-ID
agm005603771
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
213.91
ų
晶胞参数 a
4.7792
Å
晶胞参数 b
6.0026
Å
晶胞参数 c
8.6531
Å
α 角
72.76
°
β 角
73.97
°
γ 角
66.54
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3(Al2Cd)2
Ca
3.00 · 33.3%
Al
4.00 · 44.4%
Cd
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0467
eV/atom
形成能
-0.2871
eV/atom
校正后总能量
-25.4198
eV
原始总能量
-25.4198
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0087
eV
费米能级态密度
3.6415
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_272_spg12

分解产物

CaCd2 CaAl2

计算时间

2023-06-26 17:06:19.673993

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: agm005603771).

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 agm005603771
data_agm005603771
_cell_length_a     4.77921
_cell_length_b     6.00262
_cell_length_c     8.65308
_cell_angle_alpha  72.75648
_cell_angle_beta   73.96905
_cell_angle_gamma  66.54094
_cell_volume       213.91126
_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 0.32370 0.69570 0.65690 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ca3 Ca 0.67630 0.30430 0.34310 1.00000
  Al1 Al 0.25183 0.41894 0.07740 1.00000
  Al2 Al 0.74817 0.58106 0.92260 1.00000
  Al3 Al 0.01797 0.32461 0.63945 1.00000
  Al4 Al 0.98203 0.67539 0.36055 1.00000
  Cd1 Cd 0.40417 0.92729 0.26436 1.00000
  Cd2 Cd 0.59583 0.07271 0.73564 1.00000
获取直接链接