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Ca2CoC(NO)2

Alexandria ALEX

Alex-ID: agm005491192 · 空间群: P4/mmm (#123)

基础信息

化学式
Ca2CoC(NO)2
Alex-ID
agm005491192
元素数
5
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
114.91
ų
晶胞参数 a
3.8256
Å
晶胞参数 b
3.8256
Å
晶胞参数 c
7.8518
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2CoC(NO)2
Ca
2.00 · 25.0%
Co
1.00 · 12.5%
C
1.00 · 12.5%
N
2.00 · 25.0%
O
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.2918
eV/atom
形成能
-1.4690
eV/atom
校正后总能量
-57.9251
eV
原始总能量
-54.6465
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.5361
eV
费米能级态密度
1.1841
总磁矩
2.7297
μB

其他信息

原型 ID

ABC2D2E2_7_spg123

分解产物

CoN CaCO3 CaCN2 CaO Co

计算时间

2023-03-18 16:42:48.128166

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: agm005491192).

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 agm005491192
data_agm005491192
_cell_length_a     3.82557
_cell_length_b     3.82557
_cell_length_c     7.85180
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       114.91124
_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 0.50000 0.50000 0.69970 1.00000
  Ca2 Ca 0.50000 0.50000 0.30030 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  N1 N 0.00000 0.00000 0.84132 1.00000
  N2 N 0.00000 0.00000 0.15868 1.00000
  O1 O 0.00000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.50000 1.00000
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