Ca2Nb2NiO8

Alexandria ALEX

Alex-ID: agm005262286 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Ca2Nb2NiO8

Alex-ID

agm005262286

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

325.79

Å³

晶胞参数 a

9.9902

晶胞参数 b

9.9902

晶胞参数 c

5.5046

α 角

88.74

β 角

88.74

γ 角

36.38

组成

元素组成（原子分数）

组成信息

化学式

Ca2Nb2NiO8

4.00 · 15.4%

2.00 · 7.7%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.1053

eV/atom

形成能

-2.8415

eV/atom

校正后总能量

-213.0650

原始总能量

-197.5004

电子结构

间接带隙

3.1168

直接带隙

3.1509

费米能级态密度

0.0000

总磁矩

3.8718

μB

其他信息

原型 ID

AB2C2D8_5_spg2

分解产物

Ca2Nb2O7 NiO

计算时间

2023-05-10 19:36:17.001390

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: agm005262286).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005262286
data_agm005262286
_cell_length_a     9.99017
_cell_length_b     9.99017
_cell_length_c     5.50461
_cell_angle_alpha  88.74430
_cell_angle_beta   88.74430
_cell_angle_gamma  36.38228
_cell_volume       325.78842
_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 0.09728 0.48795 0.74343 1.00000
  Ca2 Ca 0.51205 0.90272 0.75657 1.00000
  Ca3 Ca 0.90272 0.51205 0.25657 1.00000
  Ca4 Ca 0.48795 0.09728 0.24343 1.00000
  Nb1 Nb 0.95048 0.26832 0.73801 1.00000
  Nb2 Nb 0.73168 0.04952 0.76199 1.00000
  Nb3 Nb 0.04952 0.73168 0.26199 1.00000
  Nb4 Nb 0.26832 0.95048 0.23801 1.00000
  Ni1 Ni 0.36347 0.63653 0.75000 1.00000
  Ni2 Ni 0.63653 0.36347 0.25000 1.00000
  O1 O 0.93760 0.20077 0.40044 1.00000
  O2 O 0.79923 0.06240 0.09956 1.00000
  O3 O 0.06240 0.79923 0.59956 1.00000
  O4 O 0.20077 0.93760 0.90044 1.00000
  O5 O 0.69543 0.41478 0.91496 1.00000
  O6 O 0.58522 0.30457 0.58504 1.00000
  O7 O 0.30457 0.58522 0.08504 1.00000
  O8 O 0.41478 0.69543 0.41496 1.00000
  O9 O 0.12558 0.23824 0.97909 1.00000
  O10 O 0.76176 0.87442 0.52091 1.00000
  O11 O 0.54141 0.82475 0.15248 1.00000
  O12 O 0.17525 0.45859 0.34752 1.00000
  O13 O 0.45859 0.17525 0.84752 1.00000
  O14 O 0.82475 0.54141 0.65248 1.00000
  O15 O 0.23824 0.12558 0.47909 1.00000
  O16 O 0.87442 0.76176 0.02091 1.00000

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