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CaNiO2

Alexandria ALEX

Alex-ID: agm005243993 · 空间群: P2_1/m (#11)

基础信息

化学式
CaNiO2
Alex-ID
agm005243993
元素数
3
位点数
16
空间群
P2_1/m (#11)
晶系
monoclinic
体积
185.17
ų
晶胞参数 a
3.2360
Å
晶胞参数 b
7.7575
Å
晶胞参数 c
7.8238
Å
α 角
70.53
°
β 角
89.99
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
CaNiO2
Ca
4.00 · 25.0%
Ni
4.00 · 25.0%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0512
eV/atom
形成能
-2.0428
eV/atom
校正后总能量
-103.4942
eV
原始总能量
-89.2199
eV

电子结构

间接带隙
3.2798
eV
直接带隙
3.2971
eV
费米能级态密度
0.0000
总磁矩
7.9981
μB

其他信息

原型 ID

ABC2_1767_spg14

分解产物

NiO CaO

计算时间

2023-05-07 09:47:31.529080

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: agm005243993).

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 agm005243993
data_agm005243993
_cell_length_a     3.23602
_cell_length_b     7.75747
_cell_length_c     7.82379
_cell_angle_alpha  70.52739
_cell_angle_beta   89.99246
_cell_angle_gamma  89.99072
_cell_volume       185.16921
_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 0.74995 0.20683 0.92579 1.00000
  Ca2 Ca 0.25005 0.79317 0.07421 1.00000
  Ca3 Ca 0.24988 0.06995 0.31420 1.00000
  Ca4 Ca 0.75012 0.93005 0.68580 1.00000
  Ni1 Ni 0.25014 0.56274 0.80923 1.00000
  Ni2 Ni 0.24958 0.32119 0.55585 1.00000
  Ni3 Ni 0.75042 0.67881 0.44415 1.00000
  Ni4 Ni 0.74986 0.43726 0.19077 1.00000
  O1 O 0.24952 0.54634 0.32710 1.00000
  O2 O 0.25034 0.78915 0.56134 1.00000
  O3 O 0.74966 0.21085 0.43866 1.00000
  O4 O 0.75048 0.45366 0.67290 1.00000
  O5 O 0.75006 0.66282 0.93646 1.00000
  O6 O 0.25000 0.07005 0.80374 1.00000
  O7 O 0.24994 0.33718 0.06354 1.00000
  O8 O 0.75000 0.92995 0.19626 1.00000
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