导航

HEAS Data Platform · 材料科学计算数据库

Ca2Cd3NiO6

Alexandria ALEX

Alex-ID: agm040222742 · 空间群: C2/m (#12)

基础信息

化学式
Ca2Cd3NiO6
Alex-ID
agm040222742
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
156.67
ų
晶胞参数 a
5.7816
Å
晶胞参数 b
5.7816
Å
晶胞参数 c
5.7448
Å
α 角
80.49
°
β 角
99.51
°
γ 角
59.84
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2Cd3NiO6
Ca
2.00 · 16.7%
Cd
3.00 · 25.0%
Ni
1.00 · 8.3%
O
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0314
eV/atom
形成能
-1.9178
eV/atom
校正后总能量
-65.3217
eV
原始总能量
-58.9440
eV

电子结构

间接带隙
1.3446
eV
直接带隙
1.4915
eV
费米能级态密度
-0.0005
总磁矩
1.9543
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

CaCd2O3 CaCdO2 NiO

计算时间

2025-03-02 21:01:47

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: agm040222742).

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 agm040222742
data_agm040222742
_cell_length_a     5.78161
_cell_length_b     5.78161
_cell_length_c     5.74476
_cell_angle_alpha  80.49147
_cell_angle_beta   99.50853
_cell_angle_gamma  59.84142
_cell_volume       156.66667
_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 0.33297 0.33297 0.50000 1.00000
  Ca2 Ca 0.66703 0.66703 0.50000 1.00000
  Cd1 Cd 0.16224 0.16224 0.00000 1.00000
  Cd2 Cd 0.83776 0.83776 0.00000 1.00000
  Cd3 Cd 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  O1 O 0.39422 0.91988 0.74122 1.00000
  O2 O 0.23479 0.76521 0.27462 1.00000
  O3 O 0.60578 0.08012 0.25878 1.00000
  O4 O 0.08012 0.60578 0.74122 1.00000
  O5 O 0.76521 0.23479 0.72538 1.00000
  O6 O 0.91988 0.39422 0.25878 1.00000
获取直接链接