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Na2Cd3O4

Alexandria ALEX

Alex-ID: agm005687965 · 空间群: C2/m (#12)

基础信息

化学式
Na2Cd3O4
Alex-ID
agm005687965
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
136.94
ų
晶胞参数 a
3.3704
Å
晶胞参数 b
5.9219
Å
晶胞参数 c
7.4488
Å
α 角
77.41
°
β 角
76.92
°
γ 角
73.47
°

组成

元素组成(原子分数)
组成信息
化学式
Na2Cd3O4
Na
2.00 · 22.2%
Cd
3.00 · 33.3%
O
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0113
eV/atom
形成能
-1.4170
eV/atom
校正后总能量
-37.9944
eV
原始总能量
-35.1852
eV

电子结构

间接带隙
0.0646
eV
直接带隙
0.1174
eV
费米能级态密度
1.5842
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_992_spg12

分解产物

Na2Cd2O3 CdO

计算时间

2023-06-27 19:53:49.635437

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: agm005687965).

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 agm005687965
data_agm005687965
_cell_length_a     3.37035
_cell_length_b     5.92186
_cell_length_c     7.44879
_cell_angle_alpha  77.40989
_cell_angle_beta   76.92449
_cell_angle_gamma  73.46693
_cell_volume       136.93587
_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
  Na1 Na 0.62567 0.13055 0.61810 1.00000
  Na2 Na 0.37433 0.86945 0.38190 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.20197 0.40865 0.18740 1.00000
  Cd3 Cd 0.79803 0.59135 0.81260 1.00000
  O1 O 0.77725 0.15183 0.29368 1.00000
  O2 O 0.22275 0.84817 0.70632 1.00000
  O3 O 0.40913 0.29722 0.88452 1.00000
  O4 O 0.59087 0.70278 0.11548 1.00000
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