导航

HEAS Data Platform · 材料科学计算数据库

CdNi9O10

Alexandria ALEX

Alex-ID: agm008317251 · 空间群: P-1 (#2)

基础信息

化学式
CdNi9O10
Alex-ID
agm008317251
元素数
3
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
196.89
ų
晶胞参数 a
5.2466
Å
晶胞参数 b
6.0625
Å
晶胞参数 c
6.7811
Å
α 角
102.84
°
β 角
97.44
°
γ 角
106.84
°

组成

元素组成(原子分数)
组成信息
化学式
CdNi9O10
Cd
1.00 · 5.0%
Ni
9.00 · 45.0%
O
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0315
eV/atom
形成能
-0.8953
eV/atom
校正后总能量
-120.4656
eV
原始总能量
-93.9667
eV

电子结构

间接带隙
1.7404
eV
直接带隙
1.7705
eV
费米能级态密度
0.0000
总磁矩
18.0000
μB

其他信息

原型 ID

AB9C10_3_spg2

分解产物

NiO CdO

计算时间

2024-10-30 18:55:50.441643

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: agm008317251).

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 agm008317251
data_agm008317251
_cell_length_a     5.24655
_cell_length_b     6.06251
_cell_length_c     6.78107
_cell_angle_alpha  102.83567
_cell_angle_beta   97.44028
_cell_angle_gamma  106.83995
_cell_volume       196.88927
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.39832 0.79621 0.79777 1.00000
  Ni3 Ni 0.39326 0.29911 0.79487 1.00000
  Ni4 Ni 0.20185 0.40372 0.40395 1.00000
  Ni5 Ni 0.79815 0.59628 0.59605 1.00000
  Ni6 Ni 0.79487 0.10113 0.60100 1.00000
  Ni7 Ni 0.20513 0.89887 0.39900 1.00000
  Ni8 Ni 0.60674 0.70089 0.20513 1.00000
  Ni9 Ni 0.60168 0.20379 0.20223 1.00000
  O1 O 0.67827 0.15703 0.89471 1.00000
  O2 O 0.09543 0.45082 0.70210 1.00000
  O3 O 0.68485 0.62966 0.89106 1.00000
  O4 O 0.10314 0.94311 0.68128 1.00000
  O5 O 0.49717 0.25030 0.49539 1.00000
  O6 O 0.50283 0.74970 0.50461 1.00000
  O7 O 0.31515 0.37034 0.10894 1.00000
  O8 O 0.90457 0.54918 0.29790 1.00000
  O9 O 0.89686 0.05689 0.31872 1.00000
  O10 O 0.32173 0.84297 0.10529 1.00000
获取直接链接